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

C23H42O4 — CID 54123585

IUPAC7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(CCC)C(=O)O
InChIInChI=1S/C23H42O4/c1-3-5-7-12-20(24)16-14-18-15-17-22(25)21(18)13-9-6-8-11-19(10-4-2)23(26)27/h14,19-22,24-25H,3-13,15-17H2,1-2H3,(H,26,27)/t19?,20?,21-,22+/m1/s1
InChIKeyNPKQWEBSZJWGFA-XABBQPORSA-N
MW382.59 g/mol
LogP5.47
Rot. Bonds15

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

7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid (PubChem CID 54123585) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
PubChem CID54123585
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid
SMILESCCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(CCC)C(=O)O
InChIInChI=1S/C23H42O4/c1-3-5-7-12-20(24)16-14-18-15-17-22(25)21(18)13-9-6-8-11-19(10-4-2)23(26)27/h14,19-22,24-25H,3-13,15-17H2,1-2H3,(H,26,27)/t19?,20?,21-,22+/m1/s1
InChIKeyNPKQWEBSZJWGFA-XABBQPORSA-N
XLogP5.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.47
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

2-butyl-7-[(1R,2R)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]heptanoic acid
CID 54166411
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
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-3-methyloctylidene)cyclopentyl]heptanoate
CID 70615508
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
5-hydroxy-2-octylundecanoic acid
CID 57125761

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid (CID 54123585) is 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid is CCCCCC(O)CC=C1CC[C@H](O)[C@@H]1CCCCCC(CCC)C(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid?
The InChIKey is NPKQWEBSZJWGFA-XABBQPORSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-12-20(24)16-14-18-15-17-22(25)21(18)13-9-6-8-11-19(10-4-2)23(26)27/h14,19-22,24-25H,3-13,15-17H2,1-2H3,(H,26,27)/t19?,20?,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid?
7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid has a molecular weight of 382.59 g/mol, XLogP of 5.47, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-hydroxy-5-(3-hydroxyoctylidene)cyclopentyl]-2-propylheptanoic acid is sourced from PubChem (CID 54123585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).