Triacontanyl caffeate

Triacontanyl caffeate
Compound Structure:
Synonyms: triacontanyl caffeate ;tri contanyl caffeate ;SCHEMBL1427294
Compound ID: NMPC-1564
PubChem ID:

15719486
Molecular Formula: C39H68O4
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
InChIKey: QTBGQPUZOKCZJO-QOSDPKFLSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

601.0 g/mol

XLogP3

17.6

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Rotatable Bond Count

32

Exact Mass

600.51176065 g/mol

Monoisotopic Mass

600.51176065 g/mol

Topological Polar Surface Area

66.8Ų

Heavy Atom Count

43

Formal Charge

0

Complexity

618

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Calliandra portoricensis
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