methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate

C21H36O3 — CID 21420524

IUPACmethyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate
SMILESCCCCCCCCC1=C(CCCCCCC(=O)OC)C(=O)CC1
InChIInChI=1S/C21H36O3/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/h3-17H2,1-2H3
InChIKeyJQORTRZRABTJFP-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.91
Rot. Bonds14

About methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate

methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate (PubChem CID 21420524) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate
PubChem CID21420524
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate
SMILESCCCCCCCCC1=C(CCCCCCC(=O)OC)C(=O)CC1
InChIInChI=1S/C21H36O3/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/h3-17H2,1-2H3
InChIKeyJQORTRZRABTJFP-UHFFFAOYSA-N
XLogP5.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate (CID 21420524) is methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate is CCCCCCCCC1=C(CCCCCCC(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is JQORTRZRABTJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/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/h3-17H2,1-2H3.
What are the key properties of methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate?
methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 336.52 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-octyl-5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 21420524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).