Diatretyne I
Basic information
- CAS
53318-35-7- Standard SMILES
NC(=O)C#CC#C/C=C/C(=O)O- InChIKey
OCJRAKXVNGISKJ-GQCTYLIASA-N- Molecular formula
- C8H5NO3
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.02694302
Overview
diatretyne i has been reported in Clitocybe diatreta with data available.
Names & identifiers
- Preferred name
- Diatretyne I
- IUPAC
- (E)-8-amino-8-oxooct-2-en-4,6-diynoic acid
Names & synonyms
Diatretyne amideDiatretyne IOR0D888H63trans-7-Carbamoyl-2-heptene-4,6-diynoic acid(E)-8-Amino-8-oxo-2-octene-4,6-diynoic acid2-Octene-4,6-diynoic acid, 8-amino-8-oxo-, (E)-53318-35-7RefChem:1083275(E)-8-amino-8-oxooct-2-en-4,6-diynoic acidDiatretyne I [MI]UNII-OR0D888H63Diatretyne 1
Show more names
DiatretyneamidBRN 1706856Diatretyne8-Amino-8-oxo-2-octen-4,6-diynoic acid7-Carboxamido-trans-2-heptene-4,6-diynoic acid2-HEPTENE-4,6-DIYNOIC ACID, 7-CARBAMOYL- (E)-2-Octen-4,6-diynoic acid, 8-amino-8-oxo-4-02-00-02345 (Beilstein Handbook Reference)
Database identifiers
- CAS
53318-35-7、544-04-7- PubChem CID
- 6433201
- DTXSID
DTXSID20901202- UNII
- OR0D888H63
- Nikkaji
- J10.740I、J2.366.725H
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 353
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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