5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

C14H20O4 — CID 5325550

IUPAC5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)C(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3
InChIKeyZOAWAFFEEBTHOX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds2

About 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 5325550) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID5325550
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)C(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3
InChIKeyZOAWAFFEEBTHOX-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (CID 5325550) is 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is CC(C)C(=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-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is ZOAWAFFEEBTHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 252.31 g/mol, XLogP of 2.23, 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-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 5325550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).