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

C18H33NO3 — CID 18594826

IUPAC7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h14-16H,2-13,19H2,1H3,(H,21,22)/t14-,15?,16+/m0/s1
InChIKeyDMLXGGRAUCZSSV-DLDKDUQYSA-N
MW311.47 g/mol
LogP3.91
Rot. Bonds12

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

7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 18594826) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID18594826
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H33NO3/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h14-16H,2-13,19H2,1H3,(H,21,22)/t14-,15?,16+/m0/s1
InChIKeyDMLXGGRAUCZSSV-DLDKDUQYSA-N
XLogP3.91
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.91
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

6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
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
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
7-[(1R,2S)-2-(3-hydroxy-4,4,7-trimethyloct-6-enyl)-5-oxocyclopentyl]heptanoic acid
CID 22812197
11-aminotetradecanoic acid
CID 87305919
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid (CID 18594826) is 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid is CCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is DMLXGGRAUCZSSV-DLDKDUQYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h14-16H,2-13,19H2,1H3,(H,21,22)/t14-,15?,16+/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 311.47 g/mol, XLogP of 3.91, 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-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).