Basic information
- CAS
89898-24-8- Standard SMILES
CCC(C)(O)C#CC(=O)O- InChIKey
PNXVCZOXRMVKOT-UHFFFAOYSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Names & identifiers
- Preferred name
- 2-Hexynoic acid, 4-hydroxy-4-methyl-
- IUPAC
- 4-hydroxy-4-methylhex-2-ynoic acid
Names & synonyms
2-HEXYNOIC ACID, 4-HYDROXY-4-METHYL-89898-24-8RefChem:10633054-Hydroxy-4-methyl-2-hexynoic acid4-hydroxy-4-methylhex-2-ynoic acidBRN 17597224-03-00-01035 (Beilstein Handbook Reference)SCHEMBL4190650DTXSID701009036AKOS006380168
Database identifiers
- CAS
89898-24-8- PubChem CID
- 56019
- DTXSID
DTXSID701009036- Nikkaji
- J77.689K
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 195
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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