16-Heptadecene-1,2,4-triol
Basic information
- CAS
83797-45-9- Standard SMILES
C=CCCCCCCCCCCCC(O)CC(O)CO- InChIKey
DFEHQWFIOMAGBM-UHFFFAOYSA-N- Molecular formula
- C17H34O3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.25079494
Overview
Avocadene is a long-chain fatty alcohol.
Names & identifiers
- Preferred name
- 16-Heptadecene-1,2,4-triol
- IUPAC
- heptadec-16-ene-1,2,4-triol
- English name
- Heptadecane-16-ene-1,2,4-triol
- Molecular formula
- C17H34O3
- Molecular weight
- 286.45
Names & synonyms
83797-45-916-Heptadecene-1,2,4-triolRefChem:1057558heptadec-16-ene-1,2,4-triolrac-AvocadeneKBio3_002077Spectrum2_000718Spectrum3_001039Spectrum4_001176Spectrum5_001842BSPBio_002857KBioGR_001811
Show more names
Heptadecane-16-ene-1,2,4-triol
SPBio_000935CHEMBL480091SCHEMBL1051284CHEBI:172520DTXSID001003849IDA79745ZAA60708CCG-40038
Database identifiers
- CAS
83797-45-9- PubChem CID
- 158573
- DTXSID
DTXSID001003849- ChEMBL
CHEMBL480091- ChEBI
CHEBI:172520- Nikkaji
- J322.794D
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 15
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
Melting Point68 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 68 °C · 68 °C
- Boiling point
- 436.8 · 436.8±25.0 °C(Predicted)
- Density
- 0.962 · 0.962±0.06 g/cm3(Predicted)
- pka
- 14.19 · 14.19±0.20(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
Usesrac-Avocadene is an anti fungal compound found in immature avocado peel and seeds.
Additional notes
DefinitionChEBI: Avocadene is a long-chain fatty alcohol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…