neo-iso-Verbenol acetate

neo-iso-Verbenol acetate
Compound Structure:
Synonyms: [(1R,2R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate; neo-iso-Verbenol acetate
Compound ID: NMPC-1300
PubChem ID:

50935179
Molecular Formula: C12H18O2
Canonical SMILES: CC1=CC(C2CC1C2(C)C)OC(=O)C
InChIKey: OZBFUQLOVFXDNK-OUAUKWLOSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

194.27 g/mol

XLogP3-AA

2.1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

2

Exact Mass

194.130679813 g/mol

Monoisotopic Mass

194.130679813 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

14

Formal Charge

0

Complexity

301

Isotope Atom Count

0

Defined Atom Stereocenter Count

3

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: Tithonia diversifolia
Brachystegia eurycoma
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