2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione

C11H17NO3 — CID 146647193

IUPAC2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C11H17NO3/c1-12(2)6-9-10(13)4-8(7-15-3)5-11(9)14/h6,8H,4-5,7H2,1-3H3/b9-6-
InChIKeyLLLHDXRZXFAOHY-TWGQIWQCSA-N
MW211.26 g/mol
LogP0.63
Rot. Bonds3

About 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione

2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione (PubChem CID 146647193) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione
PubChem CID146647193
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C11H17NO3/c1-12(2)6-9-10(13)4-8(7-15-3)5-11(9)14/h6,8H,4-5,7H2,1-3H3/b9-6-
InChIKeyLLLHDXRZXFAOHY-TWGQIWQCSA-N
XLogP0.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione (CID 146647193) is 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione is COCC1CC(=O)C(=CN(C)C)C(=O)C1.
What is the InChIKey of 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione?
The InChIKey is LLLHDXRZXFAOHY-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(2)6-9-10(13)4-8(7-15-3)5-11(9)14/h6,8H,4-5,7H2,1-3H3/b9-6-.
What are the key properties of 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione?
2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-5-(methoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 146647193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).