5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile

C21H26N2O2 — CID 138979386

IUPAC5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
SMILESCC1(C#N)CCCC2(C#N)C1CCC13C=CC(CC12)C1(C3)OCCO1
InChIInChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3
InChIKeyRFKLUJDBCIARCB-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.95
Rot. Bonds

About 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile

5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile (PubChem CID 138979386) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile.

Molecular Properties

Compound Name5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
PubChem CID138979386
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile
SMILESCC1(C#N)CCCC2(C#N)C1CCC13C=CC(CC12)C1(C3)OCCO1
InChIInChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3
InChIKeyRFKLUJDBCIARCB-UHFFFAOYSA-N
XLogP3.95
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.95
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 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The IUPAC name of 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile (CID 138979386) is 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile.
What is the SMILES notation for 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The canonical SMILES for 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile is CC1(C#N)CCCC2(C#N)C1CCC13C=CC(CC12)C1(C3)OCCO1.
What is the InChIKey of 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
The InChIKey is RFKLUJDBCIARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-18(13-22)5-2-6-20(14-23)16(18)4-8-19-7-3-15(11-17(19)20)21(12-19)24-9-10-25-21/h3,7,15-17H,2,4-6,8-12H2,1H3.
What are the key properties of 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile?
5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile has a molecular weight of 338.45 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methylspiro[1,3-dioxolane-2,16'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-5',9'-dicarbonitrile is sourced from PubChem (CID 138979386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).