methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate

C13H15ClO3 — CID 106818213

IUPACmethyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3
InChIKeyMIZVZNRQGFTVGR-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate

methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate (PubChem CID 106818213) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
PubChem CID106818213
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3
InChIKeyMIZVZNRQGFTVGR-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
CID 63194919
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 107559952

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate (CID 106818213) is methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate?
The InChIKey is MIZVZNRQGFTVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-4-5-10(7-11(8)14)13(16)9(2)6-12(15)17-3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate?
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate has a molecular weight of 254.71 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 106818213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).