1-(3-chlorophenyl)-4-methylhexan-2-one

C13H17ClO — CID 62621128

IUPAC1-(3-chlorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyDENFIPMDZLLGDK-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-chlorophenyl)-4-methylhexan-2-one

1-(3-chlorophenyl)-4-methylhexan-2-one (PubChem CID 62621128) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylhexan-2-one
PubChem CID62621128
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(3-chlorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17ClO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyDENFIPMDZLLGDK-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
CID 116606295
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-one
CID 65136512
1-(3-chlorophenyl)propan-2-one
CID 2734097
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
3-amino-1-(3-chlorophenyl)-4-methylpentan-2-one
CID 116548985
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]pentanoate
CID 112533158

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylhexan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-methylhexan-2-one (CID 62621128) is 1-(3-chlorophenyl)-4-methylhexan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylhexan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylhexan-2-one is CCC(C)CC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylhexan-2-one?
The InChIKey is DENFIPMDZLLGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-3-10(2)7-13(15)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-methylhexan-2-one?
1-(3-chlorophenyl)-4-methylhexan-2-one has a molecular weight of 224.73 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylhexan-2-one is sourced from PubChem (CID 62621128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).