2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile

C18H22N2O2 — CID 134348208

IUPAC2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C1=CCC2(CC1CC(=C)C)OCCO2
InChIInChI=1S/C18H22N2O2/c1-4-6-17(12-19,13-20)16-5-7-18(21-8-9-22-18)11-15(16)10-14(2)3/h4-5,15H,1-2,6-11H2,3H3
InChIKeyFVPQJDJHYUVTSW-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.64
Rot. Bonds5

About 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile

2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile (PubChem CID 134348208) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile
PubChem CID134348208
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C1=CCC2(CC1CC(=C)C)OCCO2
InChIInChI=1S/C18H22N2O2/c1-4-6-17(12-19,13-20)16-5-7-18(21-8-9-22-18)11-15(16)10-14(2)3/h4-5,15H,1-2,6-11H2,3H3
InChIKeyFVPQJDJHYUVTSW-UHFFFAOYSA-N
XLogP3.64
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile (CID 134348208) is 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C1=CCC2(CC1CC(=C)C)OCCO2.
What is the InChIKey of 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile?
The InChIKey is FVPQJDJHYUVTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-6-17(12-19,13-20)16-5-7-18(21-8-9-22-18)11-15(16)10-14(2)3/h4-5,15H,1-2,6-11H2,3H3.
What are the key properties of 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile?
2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile has a molecular weight of 298.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methylprop-2-enyl)-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 134348208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).