Basic information
- CAS
94842-94-1- Standard SMILES
C/C=C/C(=O)OCC1=CC(O)C(O)C(O)C1=O- InChIKey
PSJQCAMBOYBQEU-NSCUHMNNSA-N- Molecular formula
- C11H14O6
- Average molar mass
- 242.22 g/mol
- Monoisotopic mass
- 242.07903816
Names & identifiers
- Preferred name
- Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester
- IUPAC
- (3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
Names & synonyms
CROTONIC ACID, (3-OXO-4,5,6-TRIHYDROXY-1-CYCLOHEXEN-2-YL)METHYL ESTER94842-94-1RefChem:10822802-Crotonyloxymethyl-4(R),5(R),6(R)-trihydroxycyclohex-2-enone1-Cyclohex-3-one, 4,5,6-trihydroxy-2-hydroxymethyl-, alpha-crotonateCHEMBL249996SCHEMBL33419992-crotonyloxymethyl-4,5,6-trihydroxycyclohex-2-enone
Database identifiers
- CAS
94842-94-1- PubChem CID
- 6435535
- ChEMBL
CHEMBL249996
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 370
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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