[4-(2-methylpropyl)phenyl] 2-oxopropanoate

C13H16O3 — CID 67882430

IUPAC[4-(2-methylpropyl)phenyl] 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)8-11-4-6-12(7-5-11)16-13(15)10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyABLUBBRIYMNQLE-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.38
Rot. Bonds4

About [4-(2-methylpropyl)phenyl] 2-oxopropanoate

[4-(2-methylpropyl)phenyl] 2-oxopropanoate (PubChem CID 67882430) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl] 2-oxopropanoate.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl] 2-oxopropanoate
PubChem CID67882430
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[4-(2-methylpropyl)phenyl] 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)8-11-4-6-12(7-5-11)16-13(15)10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyABLUBBRIYMNQLE-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-methylpropyl)phenyl] 2-oxopropanoate 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

(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
[4-(2-methylpropyl)phenyl] pyrimidine-5-carboxylate
CID 135308129
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
N-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]-2-oxopropanamide
CID 115175745
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
bis[4-[(2R)-2-phenylpropyl]phenyl] carbonate
CID 166745079
[4-(2-aminopropyl)phenyl] carbamate
CID 57045083
[4-[(2R)-2-aminopropyl]phenyl] carbamate
CID 66608683
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651348

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)phenyl] 2-oxopropanoate?
The IUPAC name of [4-(2-methylpropyl)phenyl] 2-oxopropanoate (CID 67882430) is [4-(2-methylpropyl)phenyl] 2-oxopropanoate.
What is the SMILES notation for [4-(2-methylpropyl)phenyl] 2-oxopropanoate?
The canonical SMILES for [4-(2-methylpropyl)phenyl] 2-oxopropanoate is CC(=O)C(=O)Oc1ccc(CC(C)C)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl] 2-oxopropanoate?
The InChIKey is ABLUBBRIYMNQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)8-11-4-6-12(7-5-11)16-13(15)10(3)14/h4-7,9H,8H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)phenyl] 2-oxopropanoate?
[4-(2-methylpropyl)phenyl] 2-oxopropanoate has a molecular weight of 220.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl] 2-oxopropanoate is sourced from PubChem (CID 67882430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).