2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid

C24H44O4 — CID 54166411

IUPAC2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
SMILESCCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CCCC)C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-8-13-21(25)17-15-19-16-18-23(26)22(19)14-10-7-9-12-20(24(27)28)11-6-4-2/h15,20-23,25-26H,3-14,16-18H2,1-2H3,(H,27,28)/t20?,21?,22-,23-/m1/s1
InChIKeyORYKPDLKSGLTQF-BWWMBTDCSA-N
MW396.61 g/mol
LogP5.86
Rot. Bonds16

About 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid

2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid (PubChem CID 54166411) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
PubChem CID54166411
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
SMILESCCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CCCC)C(=O)O
InChIInChI=1S/C24H44O4/c1-3-5-8-13-21(25)17-15-19-16-18-23(26)22(19)14-10-7-9-12-20(24(27)28)11-6-4-2/h15,20-23,25-26H,3-14,16-18H2,1-2H3,(H,27,28)/t20?,21?,22-,23-/m1/s1
InChIKeyORYKPDLKSGLTQF-BWWMBTDCSA-N
XLogP5.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
CID 54123585
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-(2-methylpropyl)heptanoate
CID 54393693
ethyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-pentan-3-ylheptanoate
CID 54307574
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-methylheptanoate
CID 54350398
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
2-dodecyl-14-hydroxyicosanoic acid
CID 87612369
ethyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70615658
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
(2S)-2-butyldecanoic acid
CID 98176194
propyl 7-[(1R,2S)-2-hydroxy-5-(4-methyl-3-oxooctylidene)cyclopentyl]heptanoate
CID 70616282
ethyl 7-[(1R,2R)-2-hydroxy-5-(4-methyloctylidene)cyclopentyl]-2-oxoheptanoate
CID 54132999

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid?
The IUPAC name of 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid (CID 54166411) is 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid.
What is the SMILES notation for 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid?
The canonical SMILES for 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid is CCCCCC(O)CC=C1CC[C@@H](O)[C@@H]1CCCCCC(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid?
The InChIKey is ORYKPDLKSGLTQF-BWWMBTDCSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-8-13-21(25)17-15-19-16-18-23(26)22(19)14-10-7-9-12-20(24(27)28)11-6-4-2/h15,20-23,25-26H,3-14,16-18H2,1-2H3,(H,27,28)/t20?,21?,22-,23-/m1/s1.
What are the key properties of 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid?
2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid has a molecular weight of 396.61 g/mol, XLogP of 5.86, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid is sourced from PubChem (CID 54166411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).