(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile

C17H24N2O — CID 10778602

IUPAC(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile
SMILESC/C1=C\CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](C#N)CC1
InChIInChI=1S/C17H24N2O/c1-12-5-6-14(10-18)13(2)16(20)9-15(11-19)17(3,4)8-7-12/h7,13-15H,5-6,8-9H2,1-4H3/b12-7+/t13-,14+,15+/m1/s1
InChIKeyUWVMNFVKELYQQB-WLVPCRHOSA-N
MW272.39 g/mol
LogP4.02
Rot. Bonds

About (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile

(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile (PubChem CID 10778602) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile
PubChem CID10778602
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile
SMILESC/C1=C\CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](C#N)CC1
InChIInChI=1S/C17H24N2O/c1-12-5-6-14(10-18)13(2)16(20)9-15(11-19)17(3,4)8-7-12/h7,13-15H,5-6,8-9H2,1-4H3/b12-7+/t13-,14+,15+/m1/s1
InChIKeyUWVMNFVKELYQQB-WLVPCRHOSA-N
XLogP4.02
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile?
The IUPAC name of (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile (CID 10778602) is (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile is C/C1=C\CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](C#N)CC1.
What is the InChIKey of (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile?
The InChIKey is UWVMNFVKELYQQB-WLVPCRHOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-5-6-14(10-18)13(2)16(20)9-15(11-19)17(3,4)8-7-12/h7,13-15H,5-6,8-9H2,1-4H3/b12-7+/t13-,14+,15+/m1/s1.
What are the key properties of (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile?
(1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile has a molecular weight of 272.39 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,8E)-2,6,6,9-tetramethyl-3-oxocycloundec-8-ene-1,5-dicarbonitrile is sourced from PubChem (CID 10778602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).