6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one

C14H23NO — CID 54475737

IUPAC6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC(=CN(C)C)CC(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7,9,12H,8H2,1-6H3
InChIKeyXLLHTOVTOXRMST-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.01
Rot. Bonds1

About 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one

6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one (PubChem CID 54475737) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one
PubChem CID54475737
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one
SMILESCC1=CC(=CN(C)C)CC(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7,9,12H,8H2,1-6H3
InChIKeyXLLHTOVTOXRMST-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one (CID 54475737) is 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one is CC1=CC(=CN(C)C)CC(C(C)(C)C)C1=O.
What is the InChIKey of 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one?
The InChIKey is XLLHTOVTOXRMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)8-12(13(10)16)14(2,3)4/h7,9,12H,8H2,1-6H3.
What are the key properties of 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one?
6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 54475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).