5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C21H30O — CID 140996099

IUPAC5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=CC=CC(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C21H30O/c1-16(2)10-11-19-8-7-9-20(22)21(19,14-12-17(3)4)15-13-18(5)6/h7-10,12-13H,11,14-15H2,1-6H3
InChIKeyVKHTUHVQPADEBL-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.11
Rot. Bonds6

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

5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 140996099) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID140996099
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=CC=CC(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C21H30O/c1-16(2)10-11-19-8-7-9-20(22)21(19,14-12-17(3)4)15-13-18(5)6/h7-10,12-13H,11,14-15H2,1-6H3
InChIKeyVKHTUHVQPADEBL-UHFFFAOYSA-N
XLogP6.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1,1-bis(3-methylbut-2-enyl)naphthalen-2-one
CID 134843680
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 21264694
5-methoxy-6,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 24749109
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
2-[(3S)-1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]-N-methylacetamide
CID 162397249
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
2-[1,3-bis(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetonitrile
CID 11243776
CID 11229107
CID 11229107
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 154396725
4-(3-methylbut-2-enoxy)-3,4,5,5,6,6-hexakis(3-methylbut-2-enyl)cyclohex-2-en-1-ol
CID 138393254
6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one
CID 11329963

Frequently Asked Questions

What is the IUPAC name of 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 140996099) is 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=CC=CC(=O)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is VKHTUHVQPADEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-16(2)10-11-19-8-7-9-20(22)21(19,14-12-17(3)4)15-13-18(5)6/h7-10,12-13H,11,14-15H2,1-6H3.
What are the key properties of 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 298.47 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140996099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).