3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile

C17H19NO2 — CID 162442087

IUPAC3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile
SMILESC=CC1=C(C=C)CC2(C=C(C#N)C(=O)C(C)(C)C2)OC1
InChIInChI=1S/C17H19NO2/c1-5-12-7-17(20-10-13(12)6-2)8-14(9-18)15(19)16(3,4)11-17/h5-6,8H,1-2,7,10-11H2,3-4H3
InChIKeyIXFDWYADHHCAIG-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.26
Rot. Bonds2

About 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile

3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile (PubChem CID 162442087) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile.

Molecular Properties

Compound Name3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile
PubChem CID162442087
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile
SMILESC=CC1=C(C=C)CC2(C=C(C#N)C(=O)C(C)(C)C2)OC1
InChIInChI=1S/C17H19NO2/c1-5-12-7-17(20-10-13(12)6-2)8-14(9-18)15(19)16(3,4)11-17/h5-6,8H,1-2,7,10-11H2,3-4H3
InChIKeyIXFDWYADHHCAIG-UHFFFAOYSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
CID 162442238
3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 162441856
8,8-dimethyl-4-(1-methylpyrazol-4-yl)-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442325
1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441632
(1S)-1,5',5'-trimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162442309
4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162441925
8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442084
1'-ethyl-5,5-dimethyl-2',6-dioxospiro[cyclohexene-3,3'-indole]-1-carbonitrile
CID 170110102
5',5'-dimethyl-1-methylphosphanyl-6'-oxospiro[6,7-dihydropyrano[3,4-d]imidazole-4,3'-cyclohexene]-1'-carbonitrile
CID 170112980
4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169023949
4-(5-chloro-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442237
3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
CID 166945731

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile?
The IUPAC name of 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile (CID 162442087) is 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile.
What is the SMILES notation for 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile?
The canonical SMILES for 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile is C=CC1=C(C=C)CC2(C=C(C#N)C(=O)C(C)(C)C2)OC1.
What is the InChIKey of 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile?
The InChIKey is IXFDWYADHHCAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-5-12-7-17(20-10-13(12)6-2)8-14(9-18)15(19)16(3,4)11-17/h5-6,8H,1-2,7,10-11H2,3-4H3.
What are the key properties of 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile?
3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-8,8-dimethyl-9-oxo-1-oxaspiro[5.5]undeca-3,10-diene-10-carbonitrile is sourced from PubChem (CID 162442087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).