methyl 4-(2-methyl-3-oxopropyl)benzoate

C12H14O3 — CID 71336358

IUPACmethyl 4-(2-methyl-3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C=O)cc1
InChIInChI=1S/C12H14O3/c1-9(8-13)7-10-3-5-11(6-4-10)12(14)15-2/h3-6,8-9H,7H2,1-2H3
InChIKeyVTNYORASUKQLBF-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.85
Rot. Bonds4

About methyl 4-(2-methyl-3-oxopropyl)benzoate

methyl 4-(2-methyl-3-oxopropyl)benzoate (PubChem CID 71336358) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 4-(2-methyl-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3-oxopropyl)benzoate
PubChem CID71336358
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 4-(2-methyl-3-oxopropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)C=O)cc1
InChIInChI=1S/C12H14O3/c1-9(8-13)7-10-3-5-11(6-4-10)12(14)15-2/h3-6,8-9H,7H2,1-2H3
InChIKeyVTNYORASUKQLBF-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(4-oxobut-2-enyl)benzoate
CID 175523565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3-oxopropyl)benzoate?
The IUPAC name of methyl 4-(2-methyl-3-oxopropyl)benzoate (CID 71336358) is methyl 4-(2-methyl-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-(2-methyl-3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-(2-methyl-3-oxopropyl)benzoate is COC(=O)c1ccc(CC(C)C=O)cc1.
What is the InChIKey of methyl 4-(2-methyl-3-oxopropyl)benzoate?
The InChIKey is VTNYORASUKQLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-13)7-10-3-5-11(6-4-10)12(14)15-2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-3-oxopropyl)benzoate?
methyl 4-(2-methyl-3-oxopropyl)benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3-oxopropyl)benzoate is sourced from PubChem (CID 71336358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).