3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one

C14H19ClO — CID 146008095

IUPAC3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)(C)CCl)cc1C
InChIInChI=1S/C14H19ClO/c1-9-6-11(3)12(7-10(9)2)13(16)14(4,5)8-15/h6-7H,8H2,1-5H3
InChIKeyVOSFSSYQPTVGFY-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.06
Rot. Bonds3

About 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one

3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 146008095) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID146008095
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)C(C)(C)CCl)cc1C
InChIInChI=1S/C14H19ClO/c1-9-6-11(3)12(7-10(9)2)13(16)14(4,5)8-15/h6-7H,8H2,1-5H3
InChIKeyVOSFSSYQPTVGFY-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 146008095) is 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)C(C)(C)CCl)cc1C.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is VOSFSSYQPTVGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-9-6-11(3)12(7-10(9)2)13(16)14(4,5)8-15/h6-7H,8H2,1-5H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one?
3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 146008095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).