methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate

C13H20O3 — CID 14192511

IUPACmethyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
SMILESCCCCCC1C(=O)C=CC1CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyPIVSLSVPWXCWFO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate

methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate (PubChem CID 14192511) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
PubChem CID14192511
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
SMILESCCCCCC1C(=O)C=CC1CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyPIVSLSVPWXCWFO-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate (CID 14192511) is methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate is CCCCCC1C(=O)C=CC1CC(=O)OC.
What is the InChIKey of methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
The InChIKey is PIVSLSVPWXCWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate?
methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate is sourced from PubChem (CID 14192511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).