6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione

C21H32O4 — CID 91512003

IUPAC6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione
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/h7-8,15-16,19,22H,9-12H2,1-6H3
InChIKeySYWSZESLTBHQFN-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.82
Rot. Bonds7

About 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione

6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione (PubChem CID 91512003) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione.

Molecular Properties

Compound Name6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione
PubChem CID91512003
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione
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/h7-8,15-16,19,22H,9-12H2,1-6H3
InChIKeySYWSZESLTBHQFN-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxy-3,7-dimethylocta-2,6-dienyl)-3,3-dimethylcyclohexan-1-one
CID 53997655
5-Hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
CID 57134428
(E,3R,6S,7R,8R)-7-hydroxy-3-(hydroxymethyl)-4,8-dimethyl-6-propan-2-yldodec-10-ene-2,5-dione
CID 57979300
(E,4R,7S,8R,9R)-7-ethyl-8-hydroxy-4-(hydroxymethyl)-5,9-dimethyltridec-11-ene-3,6-dione
CID 59257760
2-[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-3,3-dimethylcyclohexan-1-one
CID 70633369
(Z,12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid
CID 87963480
2-[(E,2S)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one
CID 89160481
trans-(2R,3S)-2-[(E,1R)-2-ethyl-1-hydroxy-6-methylhept-4-enyl]-3-prop-2-enylcyclohexan-1-one
CID 89160645
2-Ethyl-4-(1-hydroxy-2-methylbutyl)-5-methyl-6-(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 90762076
5-Hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione
CID 90786276
(12R)-2,2,3-triacetyl-12-hydroxyoctadec-9-enoic acid
CID 91285968
4-Hydroxy-3,3-dimethyl-5-(2,2,3-trimethylcyclohex-3-en-1-yl)pentan-2-one
CID 132190623

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione?
The IUPAC name of 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione (CID 91512003) is 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione.
What is the SMILES notation for 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione?
The canonical SMILES for 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione is CC(C)=CCC1(CC=C(C)C)C(=O)CC(=O)C(=O)C1C(O)CC(C)C.
What is the InChIKey of 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione?
The InChIKey is SYWSZESLTBHQFN-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/h7-8,15-16,19,22H,9-12H2,1-6H3.
What are the key properties of 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione?
6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione 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 6-(1-hydroxy-3-methylbutyl)-5,5-bis(3-methylbut-2-enyl)cyclohexane-1,2,4-trione is sourced from PubChem (CID 91512003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).