3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C20H28O4 — CID 21264694

IUPAC3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)16(22)11-15(21)17(19(20)24)18(23)14(5)6/h7-8,11,14,21,24H,9-10H2,1-6H3
InChIKeyJNTABEMNRQRZOC-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.75
Rot. Bonds6

About 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 21264694) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID21264694
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)16(22)11-15(21)17(19(20)24)18(23)14(5)6/h7-8,11,14,21,24H,9-10H2,1-6H3
InChIKeyJNTABEMNRQRZOC-UHFFFAOYSA-N
XLogP4.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-beta-damascenone
CID 129845667
(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2-(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 135074966
Butyrylfilicinic acid
CID 537788
2-Acetyl-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 124143523
3,5-Dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one
CID 14057341
3,5-Dihydroxy-6-methyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 46901638
3,6-Dimethyl-5-(trimethylacetyl)-2-hydroxy-p-quinone
CID 129836271
Propionylfilicinic acid
CID 550863
3,5-Dihydroxy-4-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264702
3-Hydroxy-2-(1-hydroxyethyl)-4,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 59518413
6,6-Bis(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 69727472
6,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-4-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 69729408

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 21264694) is 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1(CC=C(C)C)C(=O)C=C(O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JNTABEMNRQRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)16(22)11-15(21)17(19(20)24)18(23)14(5)6/h7-8,11,14,21,24H,9-10H2,1-6H3.
What are the key properties of 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 332.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 21264694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).