Hexadecanoic acid, 1,1-, dimethylethyl ester

Compound Structure:

Synonyms:

Tert-butyl hexanoate; Hexanoic acid, 1,1-dimethylethyl ester; Hexanoic acid tert-butyl ester

Compound ID:

NMPC-1117

PubChem ID:

Molecular Formula:

C10H20O2

Canonical SMILES:

CCCCCC(=O)OC(C)(C)C

InChIKey:

DANUJARGWMPVQX-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
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
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	133
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
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Urena lobata

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