7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid

C25H38O3 — CID 123494501

IUPAC7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
SMILESCCCCCCc1ccc([C@@H]2C(CC=CCCCC(=O)O)C(C)C[C@H]2O)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)25-22(19(2)18-23(25)26)12-9-6-7-10-13-24(27)28/h6,9,14-17,19,22-23,25-26H,3-5,7-8,10-13,18H2,1-2H3,(H,27,28)/t19?,22?,23-,25-/m1/s1
InChIKeyPKYDZCPJBLLFKQ-GREHSFLPSA-N
MW386.58 g/mol
LogP6.11
Rot. Bonds12

About 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid

7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid (PubChem CID 123494501) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
PubChem CID123494501
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
SMILESCCCCCCc1ccc([C@@H]2C(CC=CCCCC(=O)O)C(C)C[C@H]2O)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)25-22(19(2)18-23(25)26)12-9-6-7-10-13-24(27)28/h6,9,14-17,19,22-23,25-26H,3-5,7-8,10-13,18H2,1-2H3,(H,27,28)/t19?,22?,23-,25-/m1/s1
InChIKeyPKYDZCPJBLLFKQ-GREHSFLPSA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.11
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,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 67155939
methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
CID 163831108
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
7-[(1R,2S,3R,5R)-3,5-dichloro-2-(4-hexanoylphenyl)cyclopentyl]hept-5-enoic acid
CID 90879140
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
CID 71147967
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid (CID 123494501) is 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid is CCCCCCc1ccc([C@@H]2C(CC=CCCCC(=O)O)C(C)C[C@H]2O)cc1.
What is the InChIKey of 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid?
The InChIKey is PKYDZCPJBLLFKQ-GREHSFLPSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)25-22(19(2)18-23(25)26)12-9-6-7-10-13-24(27)28/h6,9,14-17,19,22-23,25-26H,3-5,7-8,10-13,18H2,1-2H3,(H,27,28)/t19?,22?,23-,25-/m1/s1.
What are the key properties of 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid?
7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid has a molecular weight of 386.58 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 123494501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).