Hexadecanoic acid, 1,1-, dimethylethyl ester

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:

520162
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

26.3Ų

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
Justicia insularis
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