(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one

C11H19NO — CID 164643569

IUPAC(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)/C(=C/N(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-9-5-6-11(13)10(7-9)8-12(2)3/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyGDSVZBISCMPTSP-CSKARUKUSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds2

About (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one

(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one (PubChem CID 164643569) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one
PubChem CID164643569
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)/C(=C/N(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-9-5-6-11(13)10(7-9)8-12(2)3/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyGDSVZBISCMPTSP-CSKARUKUSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one (CID 164643569) is (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one is CCC1CCC(=O)/C(=C/N(C)C)C1.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one?
The InChIKey is GDSVZBISCMPTSP-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-9-5-6-11(13)10(7-9)8-12(2)3/h8-9H,4-7H2,1-3H3/b10-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one?
(2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-4-ethylcyclohexan-1-one is sourced from PubChem (CID 164643569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).