2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione

C14H20O3 — CID 11253346

IUPAC2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione
SMILESCC(C)C=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O3/c1-8(2)7-9-10(15)13(3,4)12(17)14(5,6)11(9)16/h7-8H,1-6H3
InChIKeyHUPVCNXRLVJGCP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds1

About 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione (PubChem CID 11253346) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione
PubChem CID11253346
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione
SMILESCC(C)C=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O3/c1-8(2)7-9-10(15)13(3,4)12(17)14(5,6)11(9)16/h7-8H,1-6H3
InChIKeyHUPVCNXRLVJGCP-UHFFFAOYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione (CID 11253346) is 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione is CC(C)C=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione?
The InChIKey is HUPVCNXRLVJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)7-9-10(15)13(3,4)12(17)14(5,6)11(9)16/h7-8H,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione has a molecular weight of 236.31 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(2-methylpropylidene)cyclohexane-1,3,5-trione is sourced from PubChem (CID 11253346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).