1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one

C13H16Cl2O — CID 43370354

IUPAC1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-13(2,3)12(16)8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyTXUXOJMUTZTOOQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.54
Rot. Bonds3

About 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one

1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one (PubChem CID 43370354) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
PubChem CID43370354
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-13(2,3)12(16)8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyTXUXOJMUTZTOOQ-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
methyl 6-(2,6-dichlorophenyl)-4-oxohexanoate
CID 107902610
1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79046022
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
CID 64502669
3-(2,6-dichlorophenyl)-N-pentan-2-ylpropanamide
CID 133225006
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576
3-amino-1-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592914
(1E)-3-(2,6-dichlorophenyl)-N-hydroxypropanimidoyl chloride
CID 59264862
5-(2,6-dichlorophenyl)-1-(4-methylphenyl)pent-1-en-3-one
CID 1474643

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one (CID 43370354) is 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one?
The InChIKey is TXUXOJMUTZTOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-13(2,3)12(16)8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one?
1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one has a molecular weight of 259.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 43370354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).