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

C25H36O5 — CID 162813781

IUPAC2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1(O)C(=O)C(C(=O)C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H36O5/c1-15(2)9-12-24(13-10-16(3)4)21(27)19(20(26)18(7)8)22(28)25(30,23(24)29)14-11-17(5)6/h9-11,18-19,30H,12-14H2,1-8H3
InChIKeySLIXMIXEBCIOLT-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.34
Rot. Bonds8

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

2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (PubChem CID 162813781) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
PubChem CID162813781
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1(O)C(=O)C(C(=O)C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C25H36O5/c1-15(2)9-12-24(13-10-16(3)4)21(27)19(20(26)18(7)8)22(28)25(30,23(24)29)14-11-17(5)6/h9-11,18-19,30H,12-14H2,1-8H3
InChIKeySLIXMIXEBCIOLT-UHFFFAOYSA-N
XLogP4.34
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 162905227
2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione
CID 11996577
5-(3-methylbutanoyl)-3-(3-methylbut-2-enyl)-3-(3-methylbutyl)cyclopentane-1,2,4-trione
CID 534963
4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 42597221
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 54182354
4-hydroxy-4-(hydroxymethyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90991102
4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 11303021
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90875361
trans-(4R,5S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90978110
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 21264694
CID 21118778
CID 21118778

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (CID 162813781) is 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione is CC(C)=CCC1(O)C(=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 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is SLIXMIXEBCIOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-15(2)9-12-24(13-10-16(3)4)21(27)19(20(26)18(7)8)22(28)25(30,23(24)29)14-11-17(5)6/h9-11,18-19,30H,12-14H2,1-8H3.
What are the key properties of 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 416.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 162813781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).