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

C23H42O5 — CID 54571925

IUPAC7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
SMILESCCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OC)C(=O)O
InChIInChI=1S/C23H42O5/c1-5-15-22(2,3)16-10-8-11-18-13-14-20(24)19(18)12-7-6-9-17-23(27,28-4)21(25)26/h18-19,27H,5-17H2,1-4H3,(H,25,26)/t18-,19+,23?/m0/s1
InChIKeyZXXHGXXWQQWDFM-HXIJRHRVSA-N
MW398.58 g/mol
LogP5.34
Rot. Bonds15

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

7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid (PubChem CID 54571925) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
PubChem CID54571925
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid
SMILESCCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OC)C(=O)O
InChIInChI=1S/C23H42O5/c1-5-15-22(2,3)16-10-8-11-18-13-14-20(24)19(18)12-7-6-9-17-23(27,28-4)21(25)26/h18-19,27H,5-17H2,1-4H3,(H,25,26)/t18-,19+,23?/m0/s1
InChIKeyZXXHGXXWQQWDFM-HXIJRHRVSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid with MolForge

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Related Compounds

ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
CID 54460201
2-hydroxy-2-(2-hydroxyethoxy)-3,3-dimethyl-7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoic acid
CID 57242935
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
trans-(2R,3S)-3-[4-hydroxy-4-(hydroxymethyl)octyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 54023628
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
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
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
CID 58749586
CID 58749586
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid (CID 54571925) is 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid is CCCC(C)(C)CCCC[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(OC)C(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid?
The InChIKey is ZXXHGXXWQQWDFM-HXIJRHRVSA-N. The full InChI is InChI=1S/C23H42O5/c1-5-15-22(2,3)16-10-8-11-18-13-14-20(24)19(18)12-7-6-9-17-23(27,28-4)21(25)26/h18-19,27H,5-17H2,1-4H3,(H,25,26)/t18-,19+,23?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid?
7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid has a molecular weight of 398.58 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-2-methoxyheptanoic acid is sourced from PubChem (CID 54571925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).