(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one

C18H24N2O — CID 11196878

IUPAC(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one
SMILESCN(C)/C=C1\CC(c2ccccc2)C/C(=C\N(C)C)C1=O
InChIInChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-9,12-13,15H,10-11H2,1-4H3/b16-12+,17-13+
InChIKeyZVABCNYAVRQCCZ-UNZYHPAISA-N
MW284.40 g/mol
LogP3.02
Rot. Bonds3

About (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one

(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one (PubChem CID 11196878) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one
PubChem CID11196878
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one
SMILESCN(C)/C=C1\CC(c2ccccc2)C/C(=C\N(C)C)C1=O
InChIInChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-9,12-13,15H,10-11H2,1-4H3/b16-12+,17-13+
InChIKeyZVABCNYAVRQCCZ-UNZYHPAISA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one (CID 11196878) is (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one is CN(C)/C=C1\CC(c2ccccc2)C/C(=C\N(C)C)C1=O.
What is the InChIKey of (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one?
The InChIKey is ZVABCNYAVRQCCZ-UNZYHPAISA-N. The full InChI is InChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-9,12-13,15H,10-11H2,1-4H3/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one?
(2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(dimethylaminomethylidene)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 11196878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).