4-(3-chlorophenyl)-5-methylhexan-3-one

C13H17ClO — CID 83924568

IUPAC4-(3-chlorophenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClO/c1-4-12(15)13(9(2)3)10-6-5-7-11(14)8-10/h5-9,13H,4H2,1-3H3
InChIKeyMAMZMPCMOIEUFC-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.06
Rot. Bonds4

About 4-(3-chlorophenyl)-5-methylhexan-3-one

4-(3-chlorophenyl)-5-methylhexan-3-one (PubChem CID 83924568) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-methylhexan-3-one
PubChem CID83924568
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name4-(3-chlorophenyl)-5-methylhexan-3-one
SMILESCCC(=O)C(c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H17ClO/c1-4-12(15)13(9(2)3)10-6-5-7-11(14)8-10/h5-9,13H,4H2,1-3H3
InChIKeyMAMZMPCMOIEUFC-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[2-(3-chlorophenyl)-3-methylbutanoyl]-methylamino]acetic acid
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(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
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ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
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3-(3-chlorophenyl)butanoic acid
CID 71683749
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
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(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
CID 129386810
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
(2R)-2-amino-N-[1-(3-chlorophenyl)propyl]-3-methylbutanamide
CID 79011821
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
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CID 28743759

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-methylhexan-3-one?
The IUPAC name of 4-(3-chlorophenyl)-5-methylhexan-3-one (CID 83924568) is 4-(3-chlorophenyl)-5-methylhexan-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-5-methylhexan-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-5-methylhexan-3-one is CCC(=O)C(c1cccc(Cl)c1)C(C)C.
What is the InChIKey of 4-(3-chlorophenyl)-5-methylhexan-3-one?
The InChIKey is MAMZMPCMOIEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-12(15)13(9(2)3)10-6-5-7-11(14)8-10/h5-9,13H,4H2,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-5-methylhexan-3-one?
4-(3-chlorophenyl)-5-methylhexan-3-one has a molecular weight of 224.73 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-methylhexan-3-one is sourced from PubChem (CID 83924568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).