2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C14H21NO2 — CID 23266552

IUPAC2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C(C=C1C(=O)CC(C)(C)CC1=O)=C\N(C)C
InChIInChI=1S/C14H21NO2/c1-10(9-15(4)5)6-11-12(16)7-14(2,3)8-13(11)17/h6,9H,7-8H2,1-5H3/b10-9+
InChIKeyPRXXINPNFFMKJV-MDZDMXLPSA-N
MW235.33 g/mol
LogP2.34
Rot. Bonds2

About 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 23266552) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID23266552
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC/C(C=C1C(=O)CC(C)(C)CC1=O)=C\N(C)C
InChIInChI=1S/C14H21NO2/c1-10(9-15(4)5)6-11-12(16)7-14(2,3)8-13(11)17/h6,9H,7-8H2,1-5H3/b10-9+
InChIKeyPRXXINPNFFMKJV-MDZDMXLPSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 23266552) is 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is C/C(C=C1C(=O)CC(C)(C)CC1=O)=C\N(C)C.
What is the InChIKey of 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PRXXINPNFFMKJV-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(9-15(4)5)6-11-12(16)7-14(2,3)8-13(11)17/h6,9H,7-8H2,1-5H3/b10-9+.
What are the key properties of 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 23266552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).