1-(2,4-dichlorophenyl)-3-methylhexan-1-one

C13H16Cl2O — CID 114968710

IUPAC1-(2,4-dichlorophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O/c1-3-4-9(2)7-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOTXVMBHBSSYNTL-UHFFFAOYSA-N
MW259.18 g/mol
LogP5.00
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-methylhexan-1-one

1-(2,4-dichlorophenyl)-3-methylhexan-1-one (PubChem CID 114968710) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-methylhexan-1-one
PubChem CID114968710
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name1-(2,4-dichlorophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O/c1-3-4-9(2)7-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOTXVMBHBSSYNTL-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

1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
CID 796782
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
N-[(2R)-1,1,1-trichloro-4-(2,4-dichlorophenyl)-4-oxobutan-2-yl]acetamide
CID 1067754
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
1-(2-iodophenyl)-3-methylhexan-1-one
CID 114968780
1-(2,4-dichlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64641436

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-methylhexan-1-one (CID 114968710) is 1-(2,4-dichlorophenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-methylhexan-1-one?
The InChIKey is OTXVMBHBSSYNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-3-4-9(2)7-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-methylhexan-1-one?
1-(2,4-dichlorophenyl)-3-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-(2,4-dichlorophenyl)-3-methylhexan-1-one is sourced from PubChem (CID 114968710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).