2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione

C13H18O4 — CID 100958560

IUPAC2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione
SMILESCCC(=O)C1C(=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/h8H,6H2,1-5H3
InChIKeyIZVWNTVILPFEDY-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.36
Rot. Bonds2

About 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione (PubChem CID 100958560) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione
PubChem CID100958560
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione
SMILESCCC(=O)C1C(=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/h8H,6H2,1-5H3
InChIKeyIZVWNTVILPFEDY-UHFFFAOYSA-N
XLogP1.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione (CID 100958560) is 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione is CCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione?
The InChIKey is IZVWNTVILPFEDY-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/h8H,6H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione has a molecular weight of 238.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione is sourced from PubChem (CID 100958560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).