1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,7-trichlorohept-1-en-3-one

2.1.2 InChI

InChI=1S/C7H9Cl3O/c8-4-2-1-3-6(11)5-7(9)10/h5H,1-4H2

2.1.3 InChI Key

YTMNPJGKBMARFZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCl)CC(=O)C=C(Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1,1,7-trichlorohept-1-en-3-one

2. 158355-41-0

3. 1-hepten-3-one, 1,1,7-trichloro-

4. Schembl8433735

5. Dtxsid60446081

6. Akos028108828

7. A855207

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₉Cl₃O
Molecular Weight	215.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	213.971898 g/mol
Monoisotopic Mass	213.971898 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	150
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 158355-41-0