3D structure for (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)

6439747
  -OEChem-10271711053D

24 23  0     1  0  0  0  0  0999 V2000
   -0.3089    2.6514   -0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.9841    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    0.2600    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3488   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1789   -1.0618   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -0.6909    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -1.1288    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    1.7180    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -1.5391   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.5418    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.0843   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.4267    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.2874   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.8970    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -1.2117   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -0.7526    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -2.0894    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.0233    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.3321   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -1.5081   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -3.5505   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.5063    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.3575   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    3.5342   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00067

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WTMAHJABDOHPDJ-HWKANZROSA-N/SDF?record_type=3d

> <SMILES>
[H]\C(C)=C(\[H])C(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+

> <INCHI_KEY>
WTMAHJABDOHPDJ-HWKANZROSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.3630992871956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2-propylpent-3-enoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4365294143333327

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.005392001647231

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3657

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2-propylpent-3-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)

Structure for (3E)-2-Propylpent-3-enoic acid (3E-Ene-VPA)