1-(4-chloro-3,5-dimethylphenyl)butan-1-one

C12H15ClO — CID 91656871

IUPAC1-(4-chloro-3,5-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h6-7H,4-5H2,1-3H3
InChIKeyAIIZOGFTMRTGGO-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.94
Rot. Bonds3

About 1-(4-chloro-3,5-dimethylphenyl)butan-1-one

1-(4-chloro-3,5-dimethylphenyl)butan-1-one (PubChem CID 91656871) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenyl)butan-1-one
PubChem CID91656871
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(4-chloro-3,5-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h6-7H,4-5H2,1-3H3
InChIKeyAIIZOGFTMRTGGO-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
1-(2-chloro-6-iodo-4-pyridinyl)butan-1-one
CID 157026887
2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 146005576
2-(4-butanoyl-2,6-dichlorophenoxy)acetic acid
CID 154090124
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
2,2,2-trichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 146005570
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
2,2-dichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 130966551
1-(3-methylphenyl)butan-1-one
CID 4304992

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)butan-1-one (CID 91656871) is 1-(4-chloro-3,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenyl)butan-1-one is CCCC(=O)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The InChIKey is AIIZOGFTMRTGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-4-5-11(14)10-6-8(2)12(13)9(3)7-10/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
1-(4-chloro-3,5-dimethylphenyl)butan-1-one has a molecular weight of 210.70 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 91656871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).