2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione

C13H18O5 — CID 54098437

IUPAC2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)CC(=O)C1C(=O)C(C)C(=O)C(C)(O)C1=O
InChIInChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6-7,9,18H,5H2,1-4H3
InChIKeyMYUVKEPKRNBAAJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.33
Rot. Bonds3

About 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione

2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione (PubChem CID 54098437) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
PubChem CID54098437
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)CC(=O)C1C(=O)C(C)C(=O)C(C)(O)C1=O
InChIInChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6-7,9,18H,5H2,1-4H3
InChIKeyMYUVKEPKRNBAAJ-UHFFFAOYSA-N
XLogP0.33
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
CID 137402187
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 91083184
trans-(4S,5R)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 91243429
6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 88777202
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
CID 90861370
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
CID 91024215
trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 90914701
5-(3-methylbutanoyl)-3-(3-methylbut-2-enyl)-3-(3-methylbutyl)cyclopentane-1,2,4-trione
CID 534963
cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
CID 163045638
(5R)-3,3,5-trimethyl-1-(3-methylbutanoyl)pyrrolidin-2-one
CID 67737776
3-methyl-1-(2,4,5-trimethyloxolan-3-yl)butan-1-one
CID 114962373
2-(3-methylbutanoyl)cyclobutan-1-one
CID 58705335

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione (CID 54098437) is 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione is CC(C)CC(=O)C1C(=O)C(C)C(=O)C(C)(O)C1=O.
What is the InChIKey of 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
The InChIKey is MYUVKEPKRNBAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6-7,9,18H,5H2,1-4H3.
What are the key properties of 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione has a molecular weight of 254.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 54098437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).