4-oxopentyl 3,4-dimethylbenzoate

C14H18O3 — CID 78846494

IUPAC4-oxopentyl 3,4-dimethylbenzoate
SMILESCC(=O)CCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H18O3/c1-10-6-7-13(9-11(10)2)14(16)17-8-4-5-12(3)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKRRDJUSERUOLHD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.83
Rot. Bonds5

About 4-oxopentyl 3,4-dimethylbenzoate

4-oxopentyl 3,4-dimethylbenzoate (PubChem CID 78846494) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-oxopentyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Name4-oxopentyl 3,4-dimethylbenzoate
PubChem CID78846494
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-oxopentyl 3,4-dimethylbenzoate
SMILESCC(=O)CCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H18O3/c1-10-6-7-13(9-11(10)2)14(16)17-8-4-5-12(3)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKRRDJUSERUOLHD-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxopentyl 3,4-dimethylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

hexyl 3,4-dimethylbenzoate
CID 91752170
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
4-oxopentyl 2-methylbenzoate
CID 78846435
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
4-oxopentyl 4-(difluoromethoxy)benzoate
CID 78845641
4-oxopentyl 3-methylfuran-2-carboxylate
CID 78846678
butyl 4-fluoro-3-methylbenzoate
CID 63297434
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
nonyl 4-amino-3-methylbenzoate
CID 63450150
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
chloro 3,4-dimethylbenzoate
CID 174727966

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 3,4-dimethylbenzoate?
The IUPAC name of 4-oxopentyl 3,4-dimethylbenzoate (CID 78846494) is 4-oxopentyl 3,4-dimethylbenzoate.
What is the SMILES notation for 4-oxopentyl 3,4-dimethylbenzoate?
The canonical SMILES for 4-oxopentyl 3,4-dimethylbenzoate is CC(=O)CCCOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-oxopentyl 3,4-dimethylbenzoate?
The InChIKey is KRRDJUSERUOLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-6-7-13(9-11(10)2)14(16)17-8-4-5-12(3)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 4-oxopentyl 3,4-dimethylbenzoate?
4-oxopentyl 3,4-dimethylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 3,4-dimethylbenzoate is sourced from PubChem (CID 78846494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).