propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

C15H20O3 — CID 54943270

IUPACpropyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20O3/c1-4-9-18-15(17)8-7-14(16)13-6-5-11(2)12(3)10-13/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCDHDKCNMRGRIEC-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.22
Rot. Bonds6

About propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate

propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 54943270) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID54943270
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namepropyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20O3/c1-4-9-18-15(17)8-7-14(16)13-6-5-11(2)12(3)10-13/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCDHDKCNMRGRIEC-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate 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

butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336495
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108808028
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
CID 113329070
propyl 4-oxo-4-quinolin-6-ylbutanoate
CID 63968471

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 54943270) is propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is CDHDKCNMRGRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-9-18-15(17)8-7-14(16)13-6-5-11(2)12(3)10-13/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate?
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 54943270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).