(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile

C12H17NO — CID 135037017

IUPAC(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile
SMILESCC(=O)CC(C)(C)C/C=C/C=C/C#N
InChIInChI=1S/C12H17NO/c1-11(14)10-12(2,3)8-6-4-5-7-9-13/h4-7H,8,10H2,1-3H3/b6-4+,7-5+
InChIKeyMHOPILUNSALPQZ-YDFGWWAZSA-N
MW191.27 g/mol
LogP3.02
Rot. Bonds5

About (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile

(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile (PubChem CID 135037017) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile
PubChem CID135037017
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile
SMILESCC(=O)CC(C)(C)C/C=C/C=C/C#N
InChIInChI=1S/C12H17NO/c1-11(14)10-12(2,3)8-6-4-5-7-9-13/h4-7H,8,10H2,1-3H3/b6-4+,7-5+
InChIKeyMHOPILUNSALPQZ-YDFGWWAZSA-N
XLogP3.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile (CID 135037017) is (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile is CC(=O)CC(C)(C)C/C=C/C=C/C#N.
What is the InChIKey of (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile?
The InChIKey is MHOPILUNSALPQZ-YDFGWWAZSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(14)10-12(2,3)8-6-4-5-7-9-13/h4-7H,8,10H2,1-3H3/b6-4+,7-5+.
What are the key properties of (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile?
(2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7,7-dimethyl-9-oxodeca-2,4-dienenitrile is sourced from PubChem (CID 135037017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).