5-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl ester
Basic information
- CAS
113997-03-8- Standard SMILES
C=CCC(C)(O)CC(=O)OCC- InChIKey
YBIXBLXWQMESSO-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- 5-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl ester
- IUPAC
- ethyl 3-hydroxy-3-methylhex-5-enoate
Names & synonyms
ethyl 3-hydroxy-3-methylhex-5-enoate113997-03-85-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl esterSCHEMBL14226494DTXSID40454588ethyl 3-hydroxy-3-methyl-5-hexenoate
Database identifiers
- CAS
113997-03-8- PubChem CID
- 11084342
- DTXSID
DTXSID40454588- Nikkaji
- J1.599.832F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 165
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Compound notes
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