2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone

C13H16Cl2O — CID 146007752

IUPAC2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
SMILESCc1c(C)c(C)c(C(=O)C(Cl)Cl)c(C)c1C
InChIInChI=1S/C13H16Cl2O/c1-6-7(2)9(4)11(10(5)8(6)3)12(16)13(14)15/h13H,1-5H3
InChIKeyRPOTZPSFOXTFQM-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.22
Rot. Bonds2

About 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone

2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone (PubChem CID 146007752) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
PubChem CID146007752
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone
SMILESCc1c(C)c(C)c(C(=O)C(Cl)Cl)c(C)c1C
InChIInChI=1S/C13H16Cl2O/c1-6-7(2)9(4)11(10(5)8(6)3)12(16)13(14)15/h13H,1-5H3
InChIKeyRPOTZPSFOXTFQM-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 146007729
2,2-dichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 130966551
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
CID 130758399
3-(2,2-dichloroacetyl)-4-hydroxy-1,6-dimethylquinolin-2-one
CID 110273245
methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
CID 82487737
2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
CID 116827193
1,1-dichloropropan-2-one
CID 10567
2,2-dichloro-1-(2-methyl-3-phenylphenyl)ethanone
CID 146007388
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
2-hydroxy-3-[(2,3,4,5,6-pentamethylbenzoyl)amino]propanoic acid
CID 66168135

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone (CID 146007752) is 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone is Cc1c(C)c(C)c(C(=O)C(Cl)Cl)c(C)c1C.
What is the InChIKey of 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
The InChIKey is RPOTZPSFOXTFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-6-7(2)9(4)11(10(5)8(6)3)12(16)13(14)15/h13H,1-5H3.
What are the key properties of 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone?
2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone has a molecular weight of 259.18 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone is sourced from PubChem (CID 146007752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).