(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile

C16H23NO — CID 46934210

IUPAC(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile
SMILESC/C1=C\CC(C)(C)C(C#N)CC(=O)/C(C)=C/CC1
InChIInChI=1S/C16H23NO/c1-12-6-5-7-13(2)15(18)10-14(11-17)16(3,4)9-8-12/h7-8,14H,5-6,9-10H2,1-4H3/b12-8+,13-7+
InChIKeyGFOSUVFAUICCJZ-SWZPTJTJSA-N
MW245.37 g/mol
LogP4.19
Rot. Bonds

About (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile

(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile (PubChem CID 46934210) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile.

Molecular Properties

Compound Name(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile
PubChem CID46934210
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile
SMILESC/C1=C\CC(C)(C)C(C#N)CC(=O)/C(C)=C/CC1
InChIInChI=1S/C16H23NO/c1-12-6-5-7-13(2)15(18)10-14(11-17)16(3,4)9-8-12/h7-8,14H,5-6,9-10H2,1-4H3/b12-8+,13-7+
InChIKeyGFOSUVFAUICCJZ-SWZPTJTJSA-N
XLogP4.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile?
The IUPAC name of (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile (CID 46934210) is (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile.
What is the SMILES notation for (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile?
The canonical SMILES for (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile is C/C1=C\CC(C)(C)C(C#N)CC(=O)/C(C)=C/CC1.
What is the InChIKey of (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile?
The InChIKey is GFOSUVFAUICCJZ-SWZPTJTJSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-6-5-7-13(2)15(18)10-14(11-17)16(3,4)9-8-12/h7-8,14H,5-6,9-10H2,1-4H3/b12-8+,13-7+.
What are the key properties of (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile?
(4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile has a molecular weight of 245.37 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-2,2,5,9-tetramethyl-10-oxocycloundeca-4,8-diene-1-carbonitrile is sourced from PubChem (CID 46934210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).