7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid

C23H40O4 — CID 22812197

IUPAC7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)=CCC(C)(C)C(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40O4/c1-17(2)15-16-23(3,4)21(25)14-12-18-11-13-20(24)19(18)9-7-5-6-8-10-22(26)27/h15,18-19,21,25H,5-14,16H2,1-4H3,(H,26,27)/t18-,19-,21?/m1/s1
InChIKeyRJIHZAJHIJVSDN-AQFHOAJTSA-N
MW380.57 g/mol
LogP5.53
Rot. Bonds13

About 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 22812197) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID22812197
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)=CCC(C)(C)C(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40O4/c1-17(2)15-16-23(3,4)21(25)14-12-18-11-13-20(24)19(18)9-7-5-6-8-10-22(26)27/h15,18-19,21,25H,5-14,16H2,1-4H3,(H,26,27)/t18-,19-,21?/m1/s1
InChIKeyRJIHZAJHIJVSDN-AQFHOAJTSA-N
XLogP5.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid with MolForge

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Related Compounds

7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
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)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
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
CID 58749586
CID 58749586
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 54483661
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid (CID 22812197) is 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid is CC(C)=CCC(C)(C)C(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is RJIHZAJHIJVSDN-AQFHOAJTSA-N. The full InChI is InChI=1S/C23H40O4/c1-17(2)15-16-23(3,4)21(25)14-12-18-11-13-20(24)19(18)9-7-5-6-8-10-22(26)27/h15,18-19,21,25H,5-14,16H2,1-4H3,(H,26,27)/t18-,19-,21?/m1/s1.
What are the key properties of 7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 380.57 g/mol, XLogP of 5.53, 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-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22812197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).