7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid

C25H37ClO2 — CID 91224333

IUPAC7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)c1ccc(C2C(Cl)CCC2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C25H37ClO2/c1-3-4-7-10-19(2)20-13-15-22(16-14-20)25-21(17-18-23(25)26)11-8-5-6-9-12-24(27)28/h5,8,13-16,19,21,23,25H,3-4,6-7,9-12,17-18H2,1-2H3,(H,27,28)
InChIKeyIEXOUTKHWRZZEL-UHFFFAOYSA-N
MW405.02 g/mol
LogP7.67
Rot. Bonds12

About 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid

7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid (PubChem CID 91224333) has the molecular formula C25H37ClO2 and a molecular weight of 405.02 g/mol. Its IUPAC name is 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid
PubChem CID91224333
Molecular FormulaC25H37ClO2
Molecular Weight405.02 g/mol
Exact Mass404.25
IUPAC Name7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(C)c1ccc(C2C(Cl)CCC2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C25H37ClO2/c1-3-4-7-10-19(2)20-13-15-22(16-14-20)25-21(17-18-23(25)26)11-8-5-6-9-12-24(27)28/h5,8,13-16,19,21,23,25H,3-4,6-7,9-12,17-18H2,1-2H3,(H,27,28)
InChIKeyIEXOUTKHWRZZEL-UHFFFAOYSA-N
XLogP7.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.02
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
(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
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
CID 143863383
7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 67155939
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 76759021
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
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid (CID 91224333) is 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid is CCCCCC(C)c1ccc(C2C(Cl)CCC2CC=CCCCC(=O)O)cc1.
What is the InChIKey of 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid?
The InChIKey is IEXOUTKHWRZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClO2/c1-3-4-7-10-19(2)20-13-15-22(16-14-20)25-21(17-18-23(25)26)11-8-5-6-9-12-24(27)28/h5,8,13-16,19,21,23,25H,3-4,6-7,9-12,17-18H2,1-2H3,(H,27,28).
What are the key properties of 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid?
7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 405.02 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91224333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).