4-oxopentyl 2-methylbenzoate

C13H16O3 — CID 78846435

IUPAC4-oxopentyl 2-methylbenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3/c1-10-6-3-4-8-12(10)13(15)16-9-5-7-11(2)14/h3-4,6,8H,5,7,9H2,1-2H3
InChIKeyRMZHOVCVEQVZJY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds5

About 4-oxopentyl 2-methylbenzoate

4-oxopentyl 2-methylbenzoate (PubChem CID 78846435) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-oxopentyl 2-methylbenzoate.

Molecular Properties

Compound Name4-oxopentyl 2-methylbenzoate
PubChem CID78846435
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-oxopentyl 2-methylbenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1C
InChIInChI=1S/C13H16O3/c1-10-6-3-4-8-12(10)13(15)16-9-5-7-11(2)14/h3-4,6,8H,5,7,9H2,1-2H3
InChIKeyRMZHOVCVEQVZJY-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
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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Related Compounds

4-oxopentyl 2-chlorobenzoate
CID 78846434
3-chloropropyl 2-methylbenzoate
CID 101290040
tridecyl 2-methylbenzoate
CID 530568
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
propyl 2-methylbenzoate
CID 23432654
4-methylpentyl 2-methylbenzoate
CID 576918
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
hept-6-ynyl 2-methylbenzoate
CID 75450728
2-cyanoethyl 2-methylbenzoate
CID 123131097
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 2-methylbenzoate?
The IUPAC name of 4-oxopentyl 2-methylbenzoate (CID 78846435) is 4-oxopentyl 2-methylbenzoate.
What is the SMILES notation for 4-oxopentyl 2-methylbenzoate?
The canonical SMILES for 4-oxopentyl 2-methylbenzoate is CC(=O)CCCOC(=O)c1ccccc1C.
What is the InChIKey of 4-oxopentyl 2-methylbenzoate?
The InChIKey is RMZHOVCVEQVZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-6-3-4-8-12(10)13(15)16-9-5-7-11(2)14/h3-4,6,8H,5,7,9H2,1-2H3.
What are the key properties of 4-oxopentyl 2-methylbenzoate?
4-oxopentyl 2-methylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2-methylbenzoate is sourced from PubChem (CID 78846435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).