5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione

C13H18O4 — CID 91691861

IUPAC5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione
SMILESCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h15H,6H2,1-5H3
InChIKeyKHGAQCGCKVOTAB-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds2

About 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione

5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione (PubChem CID 91691861) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione
PubChem CID91691861
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione
SMILESCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h15H,6H2,1-5H3
InChIKeyKHGAQCGCKVOTAB-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2'-Methylenebis(5,5-dimethyl-3-hydroxy-2-cyclohexen-1-one)
CID 558012
Colupone
CID 6482366
Watsonianone A
CID 71503412
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 5325550
5-Hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6428441
4-Hexanoyl-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482357
b-Lupulinic acid
CID 51397980
5-Hydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 57965774
Adlupone
CID 15558371
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
CID 2827233
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione (CID 91691861) is 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione is CCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione?
The InChIKey is KHGAQCGCKVOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h15H,6H2,1-5H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione?
5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione has a molecular weight of 238.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetramethyl-4-propanoylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 91691861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).