CAS 181289-39-4

Also known as: 181289-39-4, Schembl261461, Zinc34049738, Ethyl (3s)-3-cyano-5-methylhexanoate, Ds-019338

Molecular Formula

C₁₀H₁₇NO₂

Molecular Weight

183.25 g/mol

InChI Key

WBQBMWWPFBMMOD-VIFPVBQESA-N

1 2D Structure

CAS 181289-39-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3S)-3-cyano-5-methylhexanoate

2.1.2 InChI

InChI=1S/C10H17NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-6H2,1-3H3/t9-/m0/s1

2.1.3 InChI Key

WBQBMWWPFBMMOD-VIFPVBQESA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(CC(C)C)C#N

2.1.5 Isomeric SMILES

CCOC(=O)C[C@H](CC(C)C)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 181289-39-4

2. Schembl261461

3. Zinc34049738

4. Ethyl (3s)-3-cyano-5-methylhexanoate

5. Ds-019338

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₂
Molecular Weight	183.25 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	183.125928785 g/mol
Monoisotopic Mass	183.125928785 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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