1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 7-iodo-2,2-dimethylheptanoate

2.1.2 InChI

InChI=1S/C11H21IO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3

2.1.3 InChI Key

UNOVUOFLAAXPMB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)(C)CCCCCI

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl22190510

2. Cs-0105214

3. 2448269-30-3

2.3 Create Date

2019-12-31

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₁IO₂
Molecular Weight	312.19 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	14
Formal Charge	0
Complexity	167
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 2448269-30-3