3-Methylbutyl 3,4,5-trihydroxybenzoate

3-Methylbutyl 3,4,5-trihydroxybenzoate
Compound Structure:
Synonyms: ISOAMYL GALLATE;Gallic Acid Isoamyl Ester;Isopentyl gallate;3-methylbutyl 3,4,5-trihydroxybenzoate;Benzoic acid, 3,4,5-trihydroxy-, 3-methylbutyl ester;R0N2645G7I;Isopentyl 3,4,5-trihydroxybenzoate;iso-Amyl gallate
Compound ID: NMPC-367
PubChem ID:

75596
Molecular Formula: C12H16O5
Canonical SMILES: CC(C)CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChIKey: YBMTWYWCLVMFFD-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

240.25 g/mol

XLogP3

2.8

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Rotatable Bond Count

5

Exact Mass

240.09977361 g/mol

Monoisotopic Mass

240.09977361 g/mol

Topological Polar Surface Area

87Ų

Heavy Atom Count

17

Formal Charge

0

Complexity

241

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: Cylicodiscus gabonensis
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