1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one

C12H15ClO — CID 114962381

IUPAC1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(Cl)cc(C(=O)CC(C)C)c1
InChIInChI=1S/C12H15ClO/c1-8(2)4-12(14)10-5-9(3)6-11(13)7-10/h5-8H,4H2,1-3H3
InChIKeyNTKOPNSBJFLJGU-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.88
Rot. Bonds3

About 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one

1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one (PubChem CID 114962381) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
PubChem CID114962381
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
SMILESCc1cc(Cl)cc(C(=O)CC(C)C)c1
InChIInChI=1S/C12H15ClO/c1-8(2)4-12(14)10-5-9(3)6-11(13)7-10/h5-8H,4H2,1-3H3
InChIKeyNTKOPNSBJFLJGU-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-5-methylphenyl)-2-(4-methylphenyl)ethanone
CID 81323175
1-(3-chloro-5-methylphenyl)-2-(4-chlorophenyl)ethanone
CID 81323958
3-chloro-N-(2-chloropropyl)-5-methylbenzamide
CID 114296400
1-(3-chloro-5-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412246
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
CID 81324251
1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
N-(3-amino-4-methylpentyl)-3-chloro-N,5-dimethylbenzamide
CID 115317476
1-(3-chloro-5-methylphenyl)-2-(4-methoxyphenyl)ethanone
CID 81323732
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one (CID 114962381) is 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one is Cc1cc(Cl)cc(C(=O)CC(C)C)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one?
The InChIKey is NTKOPNSBJFLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-8(2)4-12(14)10-5-9(3)6-11(13)7-10/h5-8H,4H2,1-3H3.
What are the key properties of 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one?
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one has a molecular weight of 210.70 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 114962381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).