Basic information
- CAS
3625-68-1- Standard SMILES
N#CC#CC#CC=CC(=O)O- InChIKey
DMGKNZBGIHCAMP-UHFFFAOYSA-N- Molecular formula
- C8H3NO2
- Average molar mass
- 145.11 g/mol
- Monoisotopic mass
- 145.01637834
Overview
7-cyanohept-2-en-4,6-diynoic acid has been reported in Clitocybe diatreta with data available.
Names & identifiers
- Preferred name
- 7-Cyano-2-heptene-4,6-diynoic acid
- IUPAC
- 7-cyanohept-2-en-4,6-diynoic acid
- English name
- 7-Cyano-2-heptene-4,6-diynoic acid
- Molecular formula
- C8H3NO2
- Molecular weight
- 145.12
Names & synonyms
7-Cyano-2-heptene-4,6-diynoic acid3625-68-1RefChem:105964DTXSID5012984417-Cyanohept-2-ene-4,6-diynoic acidDiatretyne IIDiatetryne II
Database identifiers
- CAS
3625-68-1- PubChem CID
- 10028
- DTXSID
DTXSID501298441
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Melting point
- 179 · 179-180 °C (decomp)(Solvent: Diethyl ether; Ligroine)
- Boiling point
- 301.474 · 301.474±44.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.602 · 3.602±0.10(predicted)
- FDA UNII
- 901 HZ602ZX · 901HZ602ZX
Chemistry & industry
Additional notes
DefinitionChEBI: (2E)-7-Cyanohept-2-en-4,6-diynoic acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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