Basic information
- CAS
26110-47-4- Standard SMILES
CC(C)=CCC(=O)C1(O)C(=O)C(C(=O)CC(C)C)=C(O)C1(O)CC=C(C)C- InChIKey
KXBNQEYVZSCSNH-UHFFFAOYSA-N- Molecular formula
- C21H30O6
- Average molar mass
- 378.5 g/mol
- Monoisotopic mass
- 378.20423867
Overview
Humulinone is a monoterpenoid.
Names & identifiers
- Preferred name
- 3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-en-1-yl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
- IUPAC
- 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
- English name
- 3,4,5-Trihydroxy-2-isovaleryl-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one
- Molecular formula
- C21H30O6
- Molecular weight
- 378.46
Names & synonyms
26110-47-4DTXSID603366103,4,5-Trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-en-1-yl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-oneRefChem:1065672DTXCID20287699HumulinoneSCHEMBL29655321CHEBI:1758594,4-Bis(p-hydroxyphenyl)-Valeric acidValeric acid, 4,4-bis(p-hydroxyphenyl)- (8CI)3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-onecis-Humulinone
Show more names
3,4,5-Trihydroxy-2-isovaleryl-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one2-Cyclopenten-1-one, 3,4,5-trihydroxy-2-isovaleryl-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-, stereoisomer (8CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 732
Chemistry & industry
Additional notes
DefinitionChEBI: Humulinone is a monoterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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