methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate

C21H38O3 — CID 54261310

IUPACmethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyRDRWUPSMMXSZMY-RBUKOAKNSA-N
MW338.53 g/mol
LogP5.85
Rot. Bonds14

About methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate (PubChem CID 54261310) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
PubChem CID54261310
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyRDRWUPSMMXSZMY-RBUKOAKNSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate (CID 54261310) is methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate is CCCCCCCC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
The InChIKey is RDRWUPSMMXSZMY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate has a molecular weight of 338.53 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54261310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).