4-t-Butyl-4-chlorobutyrophenone

1 2D Structure

4-T-Butyl-4-Chlorobutyrophenone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-5,5-dimethyl-1-phenylhexan-1-one

2.1.2 InChI

InChI=1S/C14H19ClO/c1-14(2,3)13(15)10-9-12(16)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3

2.1.3 InChI Key

ABPSIXWGEHPSAW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(CCC(=O)C1=CC=CC=C1)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2472690

2. 4'-t-butyl-4-chlorobutyrophenone

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉ClO
Molecular Weight	238.75 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	238.1124429 g/mol
Monoisotopic Mass	238.1124429 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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