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

C15H22O3 — CID 72546189

IUPAC2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione
SMILESCC(C)CC=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-8-10-11(16)14(3,4)13(18)15(5,6)12(10)17/h8-9H,7H2,1-6H3
InChIKeyBXDJGWQHKIRKHJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds2

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

2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione (PubChem CID 72546189) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione
PubChem CID72546189
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione
SMILESCC(C)CC=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H22O3/c1-9(2)7-8-10-11(16)14(3,4)13(18)15(5,6)12(10)17/h8-9H,7H2,1-6H3
InChIKeyBXDJGWQHKIRKHJ-UHFFFAOYSA-N
XLogP2.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
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-(3-methylbutylidene)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione (CID 72546189) is 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione is CC(C)CC=C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione?
The InChIKey is BXDJGWQHKIRKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)7-8-10-11(16)14(3,4)13(18)15(5,6)12(10)17/h8-9H,7H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(3-methylbutylidene)cyclohexane-1,3,5-trione has a molecular weight of 250.34 g/mol, XLogP of 2.73, 2 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-(3-methylbutylidene)cyclohexane-1,3,5-trione is sourced from PubChem (CID 72546189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).