1-(2-chloro-4,5-dimethylphenyl)pentan-1-one

C13H17ClO — CID 83957886

IUPAC1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C13H17ClO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3
InChIKeySELBKUSMXQWPNB-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.33
Rot. Bonds4

About 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one

1-(2-chloro-4,5-dimethylphenyl)pentan-1-one (PubChem CID 83957886) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
PubChem CID83957886
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C13H17ClO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3
InChIKeySELBKUSMXQWPNB-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
CID 81044873
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one?
The IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one (CID 83957886) is 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one?
The canonical SMILES for 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one is CCCCC(=O)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one?
The InChIKey is SELBKUSMXQWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-5-6-13(15)11-7-9(2)10(3)8-12(11)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one?
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one has a molecular weight of 224.73 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylphenyl)pentan-1-one is sourced from PubChem (CID 83957886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).