methyl-4-methyloctanoate

Compound Structure:

Synonyms:

Methyl 4-methyloctanoate; Octanoic acid, 4-methyl-, methyl ester; 4-Methyloctanoic acid methyl ester; Formyl 4-methyl-octanoate; 3-Methyl-heptanecarboxylic acid methyl ester.

Compound ID:

NMPC-1264

PubChem ID:

519186

Molecular Formula:

C10H20O2

Canonical SMILES:

CCCCC(C)CCC(=O)OC

InChIKey:

MGQFXJXUQLOUMY-UHFFFAOYSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	172.26 g/mol
XLogP3-AA	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	172.146329876 g/mol
Monoisotopic Mass	172.146329876 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	121
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
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Senna tora

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