(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one

C13H23NO — CID 67096124

IUPAC(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)/C=C1\CCCC(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-13(2,3)11-8-6-7-10(12(11)15)9-14(4)5/h9,11H,6-8H2,1-5H3/b10-9+
InChIKeyPAFUOWLQIGKTCV-MDZDMXLPSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds1

About (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one

(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one (PubChem CID 67096124) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one
PubChem CID67096124
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one
SMILESCN(C)/C=C1\CCCC(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-13(2,3)11-8-6-7-10(12(11)15)9-14(4)5/h9,11H,6-8H2,1-5H3/b10-9+
InChIKeyPAFUOWLQIGKTCV-MDZDMXLPSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
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 (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one?
The IUPAC name of (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one (CID 67096124) is (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one.
What is the SMILES notation for (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one?
The canonical SMILES for (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one is CN(C)/C=C1\CCCC(C(C)(C)C)C1=O.
What is the InChIKey of (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one?
The InChIKey is PAFUOWLQIGKTCV-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2,3)11-8-6-7-10(12(11)15)9-14(4)5/h9,11H,6-8H2,1-5H3/b10-9+.
What are the key properties of (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one?
(6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-tert-butyl-6-(dimethylaminomethylidene)cyclohexan-1-one is sourced from PubChem (CID 67096124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).