2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one

C20H31NO — CID 10709452

IUPAC2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CN2CCCCC2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H31NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyYTVBXPMHQOAMCF-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.88
Rot. Bonds1

About 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 10709452) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one
PubChem CID10709452
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=CN2CCCCC2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H31NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-14H,7-11H2,1-6H3
InChIKeyYTVBXPMHQOAMCF-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one (CID 10709452) is 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=CN2CCCCC2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is YTVBXPMHQOAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-14H,7-11H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 301.47 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(piperidin-1-ylmethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10709452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).