2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one

C17H29NO — CID 54235830

IUPAC2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one
SMILESCN(C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9,11,14H,10H2,1-8H3
InChIKeyQMMVOAGQNHSIQO-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.04
Rot. Bonds1

About 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one

2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one (PubChem CID 54235830) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one
PubChem CID54235830
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one
SMILESCN(C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9,11,14H,10H2,1-8H3
InChIKeyQMMVOAGQNHSIQO-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5706948
(2E,6E)-2,6-bis[(2E)-3-(dimethylamino)prop-2-en-1-ylidene]-4-methylcyclohexanone
CID 5718453
2,6-Di-tert-butyl-4-[2-(1-methylpyridin-4(1H)-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 22832079
2,6-Bis[3-(dimethylamino)-2-propen-1-ylidene]-3-methylcyclohexanone
CID 5337903
2,6-Ditert-butyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101010475
2,6-Ditert-butyl-4-(1,3-dimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101554148
2,6-Ditert-butyl-4-(1,3,5-trimethyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 101554151
2,6-Ditert-butyl-4-[1-methyl-3,5-di(propan-2-yl)-4-pyridinylidene]cyclohexa-2,5-dien-1-one
CID 101554153
2,6-Ditert-butyl-4-(3,5-diethyl-1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-one
CID 102322525
4-(Dimethyl-amino)methylene-3,5-di-t-butylcyclohexa-2,5-di-enone
CID 129765356
Prxxinpnffmkjv-mdzdmxlpsa-
CID 23266552
3-[2-(Dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 2764803

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one (CID 54235830) is 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one is CN(C)C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one?
The InChIKey is QMMVOAGQNHSIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9,11,14H,10H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one?
2,6-ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one has a molecular weight of 263.43 g/mol, XLogP of 4.04, 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-(dimethylaminomethylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 54235830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).