7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid

C24H36O4 — CID 59465600

IUPAC7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H36O4/c1-2-3-8-20(25)17-18-11-13-19(14-12-18)21-15-16-23(26)22(21)9-6-4-5-7-10-24(27)28/h11-14,20-22,25H,2-10,15-17H2,1H3,(H,27,28)/t20?,21-,22-/m1/s1
InChIKeyAFVFPGBVTXFYMQ-HRUVVLKGSA-N
MW388.55 g/mol
LogP5.27
Rot. Bonds13

About 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 59465600) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID59465600
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H36O4/c1-2-3-8-20(25)17-18-11-13-19(14-12-18)21-15-16-23(26)22(21)9-6-4-5-7-10-24(27)28/h11-14,20-22,25H,2-10,15-17H2,1H3,(H,27,28)/t20?,21-,22-/m1/s1
InChIKeyAFVFPGBVTXFYMQ-HRUVVLKGSA-N
XLogP5.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
CID 59465591
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid (CID 59465600) is 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid is CCCCC(O)Cc1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is AFVFPGBVTXFYMQ-HRUVVLKGSA-N. The full InChI is InChI=1S/C24H36O4/c1-2-3-8-20(25)17-18-11-13-19(14-12-18)21-15-16-23(26)22(21)9-6-4-5-7-10-24(27)28/h11-14,20-22,25H,2-10,15-17H2,1H3,(H,27,28)/t20?,21-,22-/m1/s1.
What are the key properties of 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 59465600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).