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

C21H32O5 — CID 11996577

IUPAC2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione
SMILESCCC(C)C(=O)C1C(=O)C(CCC(C)C)C(=O)C(O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h10,12,14-16,26H,7-9,11H2,1-6H3
InChIKeyXHAUGBIPFQEVKN-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.08
Rot. Bonds8

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

2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione (PubChem CID 11996577) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione
PubChem CID11996577
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione
SMILESCCC(C)C(=O)C1C(=O)C(CCC(C)C)C(=O)C(O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h10,12,14-16,26H,7-9,11H2,1-6H3
InChIKeyXHAUGBIPFQEVKN-UHFFFAOYSA-N
XLogP3.08
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione (CID 11996577) is 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione is CCC(C)C(=O)C1C(=O)C(CCC(C)C)C(=O)C(O)(CC=C(C)C)C1=O.
What is the InChIKey of 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione?
The InChIKey is XHAUGBIPFQEVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h10,12,14-16,26H,7-9,11H2,1-6H3.
What are the key properties of 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione?
2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione has a molecular weight of 364.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 11996577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).