Basic information
- CAS
110114-85-7- Standard SMILES
CC1=CC(=O)CC(C)(C)C1C=CC(C)O- InChIKey
MDCGEAGEQVMWPE-UHFFFAOYSA-N- Molecular formula
- C13H20O2
- Average molar mass
- 208.3 g/mol
- Monoisotopic mass
- 208.14632988
Overview
CID 520684 has been reported in Malva sylvestris, Chenopodium, and other organisms with data available.
Names & identifiers
- Preferred name
- CID 520684
- IUPAC
- 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
Names & synonyms
110114-85-7SCHEMBL26185009DTXSID90334427WKB10770NS001139574-(3-Hydroxy-1-buten-1-yl)-3,5,5-trimethyl-2-cyclohexen-1-one4-(3-HYDROXYBUT-1-EN-1-YL)-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE
Database identifiers
- CAS
110114-85-7- PubChem CID
- 520684
- DTXSID
DTXSID90334427
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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