1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile

C20H24N2O2 — CID 5255525

IUPAC1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile
SMILESCC1=C(C)C2(C)OC1(C)C1(C#N)C3(C)OC(C)(C(C)=C3C)C21C#N
InChIInChI=1S/C20H24N2O2/c1-11-12(2)16(6)20(10-22)18(8)14(4)13(3)17(7,24-18)19(20,9-21)15(11,5)23-16/h1-8H3
InChIKeyIICXINRHEXCBMS-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.80
Rot. Bonds

About 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile

1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile (PubChem CID 5255525) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile.

Molecular Properties

Compound Name1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile
PubChem CID5255525
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile
SMILESCC1=C(C)C2(C)OC1(C)C1(C#N)C3(C)OC(C)(C(C)=C3C)C21C#N
InChIInChI=1S/C20H24N2O2/c1-11-12(2)16(6)20(10-22)18(8)14(4)13(3)17(7,24-18)19(20,9-21)15(11,5)23-16/h1-8H3
InChIKeyIICXINRHEXCBMS-UHFFFAOYSA-N
XLogP3.80
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile?
The IUPAC name of 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile (CID 5255525) is 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile.
What is the SMILES notation for 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile?
The canonical SMILES for 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile is CC1=C(C)C2(C)OC1(C)C1(C#N)C3(C)OC(C)(C(C)=C3C)C21C#N.
What is the InChIKey of 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile?
The InChIKey is IICXINRHEXCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-11-12(2)16(6)20(10-22)18(8)14(4)13(3)17(7,24-18)19(20,9-21)15(11,5)23-16/h1-8H3.
What are the key properties of 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile?
1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile has a molecular weight of 324.42 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,8,9,10-octamethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarbonitrile is sourced from PubChem (CID 5255525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).