7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid

C22H40O4 — CID 18595037

IUPAC7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)C(C)CCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H40O4/c1-16(2)17(3)10-13-19(23)14-11-18-12-15-21(24)20(18)8-6-4-5-7-9-22(25)26/h16-20,23H,4-15H2,1-3H3,(H,25,26)/t17?,18-,19?,20+/m0/s1
InChIKeyWVQZRBPYWFCIRD-ZUPWUQBJSA-N
MW368.56 g/mol
LogP5.22
Rot. Bonds14

About 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 18595037) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID18595037
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)C(C)CCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H40O4/c1-16(2)17(3)10-13-19(23)14-11-18-12-15-21(24)20(18)8-6-4-5-7-9-22(25)26/h16-20,23H,4-15H2,1-3H3,(H,25,26)/t17?,18-,19?,20+/m0/s1
InChIKeyWVQZRBPYWFCIRD-ZUPWUQBJSA-N
XLogP5.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.22
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-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
CID 22812197
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
CID 58749586
CID 58749586
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid (CID 18595037) is 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid is CC(C)C(C)CCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is WVQZRBPYWFCIRD-ZUPWUQBJSA-N. The full InChI is InChI=1S/C22H40O4/c1-16(2)17(3)10-13-19(23)14-11-18-12-15-21(24)20(18)8-6-4-5-7-9-22(25)26/h16-20,23H,4-15H2,1-3H3,(H,25,26)/t17?,18-,19?,20+/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 368.56 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18595037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).