1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one

C27H49NO — CID 161206358

IUPAC1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
SMILESCC(C)(C)C1=C(C(C)(C)C)CCCC1.CC(C)(C)C1=C(C(C)(C)C)NC(=O)CC1
InChIInChI=1S/C14H26.C13H23NO/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)9-7-8-10(15)14-11(9)13(4,5)6/h7-10H2,1-6H3;7-8H2,1-6H3,(H,14,15)
InChIKeyUVQMACDWTDVFGH-UHFFFAOYSA-N
MW403.70 g/mol
LogP8.19
Rot. Bonds

About 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one

1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one (PubChem CID 161206358) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one.

Molecular Properties

Compound Name1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
PubChem CID161206358
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC Name1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
SMILESCC(C)(C)C1=C(C(C)(C)C)CCCC1.CC(C)(C)C1=C(C(C)(C)C)NC(=O)CC1
InChIInChI=1S/C14H26.C13H23NO/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)9-7-8-10(15)14-11(9)13(4,5)6/h7-10H2,1-6H3;7-8H2,1-6H3,(H,14,15)
InChIKeyUVQMACDWTDVFGH-UHFFFAOYSA-N
XLogP8.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one
CID 59842779
azepane-2,7-dione;ethane
CID 145404800
(9aR)-3,4-ditert-butyl-2,5,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 58493364
(10aS)-3,4-ditert-butyl-5,7,8,9,10,10a-hexahydro-2H-pyrido[1,2-a][1,4]diazepin-1-one
CID 58493316
hydron;pyrrolidine-2,5-dione
CID 174652792
CID 70395227
CID 70395227
CID 157384744
CID 157384744
(3S)-6,7-ditert-butyl-3-(hydroxymethyl)-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
CID 58493274
3-tert-butyl-2-methylcyclopent-2-en-1-one
CID 11084066
dimethylsulfanium;pyrrolidine-2,5-dione;chloride
CID 22025404
1,3-diazonane-2,4,9-trione;dihydrate
CID 160784508
2,3-ditert-butyl-6-methyl-1,4-dihydropyridine
CID 20872205

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one?
The IUPAC name of 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one (CID 161206358) is 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one.
What is the SMILES notation for 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one?
The canonical SMILES for 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one is CC(C)(C)C1=C(C(C)(C)C)CCCC1.CC(C)(C)C1=C(C(C)(C)C)NC(=O)CC1.
What is the InChIKey of 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one?
The InChIKey is UVQMACDWTDVFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.C13H23NO/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)9-7-8-10(15)14-11(9)13(4,5)6/h7-10H2,1-6H3;7-8H2,1-6H3,(H,14,15).
What are the key properties of 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one?
1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one has a molecular weight of 403.70 g/mol, XLogP of 8.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclohexene;5,6-ditert-butyl-3,4-dihydro-1H-pyridin-2-one is sourced from PubChem (CID 161206358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).