7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid

C18H33NO3 — CID 88633091

IUPAC7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
SMILESCCCCCC[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-7-10-15-13-14-17(19-22)16(15)11-8-5-6-9-12-18(20)21/h15-16,22H,2-14H2,1H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyDITKDOCNJFCDMM-JKSUJKDBSA-N
MW311.47 g/mol
LogP5.24
Rot. Bonds12

About 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid

7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid (PubChem CID 88633091) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
PubChem CID88633091
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid
SMILESCCCCCC[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-3-4-7-10-15-13-14-17(19-22)16(15)11-8-5-6-9-12-18(20)21/h15-16,22H,2-14H2,1H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyDITKDOCNJFCDMM-JKSUJKDBSA-N
XLogP5.24
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11875331
7-[(1S,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 124867916
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
CID 6364849
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-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
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
10-(2-butylcyclopropyl)decanoic acid
CID 71374776

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid (CID 88633091) is 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid is CCCCCC[C@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid?
The InChIKey is DITKDOCNJFCDMM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H33NO3/c1-2-3-4-7-10-15-13-14-17(19-22)16(15)11-8-5-6-9-12-18(20)21/h15-16,22H,2-14H2,1H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid has a molecular weight of 311.47 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-hexyl-5-hydroxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 88633091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).