6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid

C19H35NO3 — CID 18594831

IUPAC6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
SMILESCCCCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)O
InChIInChI=1S/C19H35NO3/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h15-17H,2-14,20H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1
InChIKeyYLESHQKYJMKHLW-RPCGPGEBSA-N
MW325.49 g/mol
LogP4.30
Rot. Bonds13

About 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid

6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid (PubChem CID 18594831) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid.

Molecular Properties

Compound Name6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
PubChem CID18594831
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
SMILESCCCCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)O
InChIInChI=1S/C19H35NO3/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h15-17H,2-14,20H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1
InChIKeyYLESHQKYJMKHLW-RPCGPGEBSA-N
XLogP4.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.30
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
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R,2S)-2-(3-hydroxy-6,7-dimethyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 18595037
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
CID 58749586
CID 58749586
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
9-aminopentadecanoic acid
CID 87304604
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid?
The IUPAC name of 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid (CID 18594831) is 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid.
What is the SMILES notation for 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid?
The canonical SMILES for 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid is CCCCCC(N)CC[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)O.
What is the InChIKey of 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid?
The InChIKey is YLESHQKYJMKHLW-RPCGPGEBSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h15-17H,2-14,20H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1.
What are the key properties of 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid?
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid has a molecular weight of 325.49 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid is sourced from PubChem (CID 18594831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).