Basic information
- CAS
57840-45-6- Standard SMILES
CCC(=O)C(CCC(=CCCc1ccc2c(c1)OCO2)CC)C(=O)CC- InChIKey
BQCWKDYUVAGNSI-UHFFFAOYSA-N- Molecular formula
- C22H30O4
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.21440943
Names & identifiers
- Preferred name
- 3,5-Heptanedione, 4-[6-(1,3-benzodioxol-5-yl)-3-ethyl-3-hexenyl]-
- IUPAC
- 4-[6-(1,3-benzodioxol-5-yl)-3-ethylhex-3-enyl]heptane-3,5-dione
Names & synonyms
SCHEMBL11392584DTXSID30333616BQCWKDYUVAGNSI-UHFFFAOYSA-N3,5-Heptanedione, 4-[6-(1,3-benzodioxol-5-yl)-3-ethyl-3-hexenyl]-4-[3-ethyl-6-(3,4-methylenedioxyphenyl)-3-hexenyl]-3,5-heptanedione4-[3-ethyl-6[(3,4-methylenedioxy)phenyl]hex-3-enyl]heptane-3,5dione4-[6-(2H-1,3-BENZODIOXOL-5-YL)-3-ETHYLHEX-3-EN-1-YL]HEPTANE-3,5-DIONE
Database identifiers
- CAS
57840-45-6- PubChem CID
- 514302
- DTXSID
DTXSID30333616
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 480
Related reactions
5 records
Compound notes
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