Bohlmann K1404
Basic information
- CAS
24047-77-6- Standard SMILES
C/C=C(/COC(C)=O)C(=O)OC1C=C(C=O)C(C)(C)C=C1C- InChIKey
RIYSKDBFFCNNSW-MLPAPPSSSA-N- Molecular formula
- C17H22O5
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.1467238
Names & identifiers
- Preferred name
- Bohlmann K1404
- IUPAC
- (5-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl) (Z)-2-(acetyloxymethyl)but-2-enoate
Names & synonyms
BOHLMANN K1404NSC30229524047-77-6CHEMBL1964794DTXSID90420016NSC-302295(5-formyl-2,4,4-trimethyl-cyclohexa-2,5-dien-1-yl) (Z)-2-(acetoxymethyl)but-2-enoate5-Formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate2-Butenoic acid, 2-[(acetyloxy)methyl]-, 5-formyl-2,4,4-trimethyl-2,5-cyclohexadien-1-yl ester, (2Z)-
Database identifiers
- CAS
24047-77-6- PubChem CID
- 5458641
- DTXSID
DTXSID90420016- ChEMBL
CHEMBL1964794
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 564
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Compound notes
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