5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione

C25H38O4 — CID 90786276

IUPAC5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-20,24,29H,10,13-14H2,1-8H3
InChIKeyNRZZZMVCNPVRFS-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.01
Rot. Bonds8

About 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione

5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione (PubChem CID 90786276) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione
PubChem CID90786276
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-20,24,29H,10,13-14H2,1-8H3
InChIKeyNRZZZMVCNPVRFS-UHFFFAOYSA-N
XLogP5.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.01
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'}

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Related Compounds

Hexahydrocolupulone
CID 479653
Virenscarotin C
CID 170989784
Hexahydrolupulone
CID 129821728
1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999
3-Hydroxy-2-methyl-2-(4-methylpent-3-enyl)cyclohexan-1-one
CID 129861561
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
(6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
CID 71684465
5-Hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
CID 57134428
3,5-Dihydroxy-6-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 57140775
2,2,4-Tris(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbutanoyl)cyclohexan-1-one
CID 57241283
4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
CID 57324945
(6E)-5-hydroxy-6-(1-hydroxy-2-methylpropylidene)-2,4,4-tris(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 58660912

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione?
The IUPAC name of 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione (CID 90786276) is 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione is CC(C)=CCC1C(=O)C(C(=O)C(C)C)C(O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione?
The InChIKey is NRZZZMVCNPVRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-20,24,29H,10,13-14H2,1-8H3.
What are the key properties of 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione?
5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione has a molecular weight of 402.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90786276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).