5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione

C21H32O4 — CID 57134428

IUPAC5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)CC(O)C(=O)C1C(=O)CC(C)C
InChIInChI=1S/C21H32O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)20(25)19(21)16(22)11-15(5)6/h7-8,15,17,19,23H,9-12H2,1-6H3
InChIKeyQMQBDZUVODYTCA-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.82
Rot. Bonds7

About 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione

5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione (PubChem CID 57134428) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
PubChem CID57134428
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)CC(O)C(=O)C1C(=O)CC(C)C
InChIInChI=1S/C21H32O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)20(25)19(21)16(22)11-15(5)6/h7-8,15,17,19,23H,9-12H2,1-6H3
InChIKeyQMQBDZUVODYTCA-UHFFFAOYSA-N
XLogP3.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione with MolForge

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Related Compounds

Virenscarotin C
CID 170989784
2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one
CID 90792447
1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
CID 51136336
6-Hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde;2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 117593660
5-Hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione
CID 90786276
4-(1-Hydroxy-4-methylpent-3-enyl)-4-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 91041712
2-(3,8-Diethyl-6-methyldec-5-en-3-yl)-5-methoxy-3,6-dimethylcyclohexane-1,4-dione
CID 91048946
6-[5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohex-2-en-1-one
CID 91366581
6-(1-Hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione
CID 91512003
4-Hydroxy-3-methoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexane-1,2-dione
CID 123226197
5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione
CID 123545761
5-[(2E)-10-ethyl-3,5,5,8,10,13-hexamethyltetradeca-2,7,12-trienyl]-4-hydroxy-3-methoxy-6-methylcyclohexane-1,2-dione
CID 123576441

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione?
The IUPAC name of 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione (CID 57134428) is 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione.
What is the SMILES notation for 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione?
The canonical SMILES for 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione is CC(C)=CCC1(CC=C(C)C)C(=O)CC(O)C(=O)C1C(=O)CC(C)C.
What is the InChIKey of 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione?
The InChIKey is QMQBDZUVODYTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)7-9-21(10-8-14(3)4)18(24)12-17(23)20(25)19(21)16(22)11-15(5)6/h7-8,15,17,19,23H,9-12H2,1-6H3.
What are the key properties of 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione?
5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione has a molecular weight of 348.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione is sourced from PubChem (CID 57134428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).