3,5-Heptanedione, 4-[6-(1,3-benzodioxol-5-yl)-3-ethyl-3-hexenyl]-

HCID 514302

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

Related reactions

5 records

Compound notes

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