1-(3,4-dichlorophenyl)-4-methylhexan-1-one

C13H16Cl2O — CID 166727807

IUPAC1-(3,4-dichlorophenyl)-4-methylhexan-1-one
SMILESCCC(C)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O/c1-3-9(2)4-7-13(16)10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOODDAPYAJPRQLD-UHFFFAOYSA-N
MW259.18 g/mol
LogP5.00
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-methylhexan-1-one

1-(3,4-dichlorophenyl)-4-methylhexan-1-one (PubChem CID 166727807) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-methylhexan-1-one
PubChem CID166727807
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name1-(3,4-dichlorophenyl)-4-methylhexan-1-one
SMILESCCC(C)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O/c1-3-9(2)4-7-13(16)10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOODDAPYAJPRQLD-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.18
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
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1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
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CID 10968004
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
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CID 116558013

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-methylhexan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-methylhexan-1-one (CID 166727807) is 1-(3,4-dichlorophenyl)-4-methylhexan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-methylhexan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-methylhexan-1-one is CCC(C)CCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-methylhexan-1-one?
The InChIKey is OODDAPYAJPRQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-3-9(2)4-7-13(16)10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-methylhexan-1-one?
1-(3,4-dichlorophenyl)-4-methylhexan-1-one has a molecular weight of 259.18 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-methylhexan-1-one is sourced from PubChem (CID 166727807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).