3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid

C23H32O3 — CID 54416348

IUPAC3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid
SMILESCCCCCC=CC1[C@H]2C(Cc3cccc(CCC(=O)O)c3)C(O)C[C@@H]12
InChIInChI=1S/C23H32O3/c1-2-3-4-5-6-10-18-19-15-21(24)20(23(18)19)14-17-9-7-8-16(13-17)11-12-22(25)26/h6-10,13,18-21,23-24H,2-5,11-12,14-15H2,1H3,(H,25,26)/t18?,19-,20?,21?,23+/m0/s1
InChIKeyVXSCBRPLXCVGSO-RHDCMTSYSA-N
MW356.51 g/mol
LogP4.63
Rot. Bonds10

About 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid

3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid (PubChem CID 54416348) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid
PubChem CID54416348
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid
SMILESCCCCCC=CC1[C@H]2C(Cc3cccc(CCC(=O)O)c3)C(O)C[C@@H]12
InChIInChI=1S/C23H32O3/c1-2-3-4-5-6-10-18-19-15-21(24)20(23(18)19)14-17-9-7-8-16(13-17)11-12-22(25)26/h6-10,13,18-21,23-24H,2-5,11-12,14-15H2,1H3,(H,25,26)/t18?,19-,20?,21?,23+/m0/s1
InChIKeyVXSCBRPLXCVGSO-RHDCMTSYSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
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CID 67860253
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
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3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
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CID 175906228
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-octadec-7-enylbenzoic acid
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3-[8-[(E)-1-hydroxynon-3-enyl]naphthalen-2-yl]propanoic acid
CID 12971727
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal
CID 89058938
octadec-9-enoic acid;phenylmethanol
CID 67916229

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid (CID 54416348) is 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid is CCCCCC=CC1[C@H]2C(Cc3cccc(CCC(=O)O)c3)C(O)C[C@@H]12.
What is the InChIKey of 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid?
The InChIKey is VXSCBRPLXCVGSO-RHDCMTSYSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-3-4-5-6-10-18-19-15-21(24)20(23(18)19)14-17-9-7-8-16(13-17)11-12-22(25)26/h6-10,13,18-21,23-24H,2-5,11-12,14-15H2,1H3,(H,25,26)/t18?,19-,20?,21?,23+/m0/s1.
What are the key properties of 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid?
3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid has a molecular weight of 356.51 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1S,5S)-6-hept-1-enyl-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 54416348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).