(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile

C11H15N — CID 139481114

IUPAC(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile
SMILESC=CC(=C)C/C=C/C(C)(C)C#N
InChIInChI=1S/C11H15N/c1-5-10(2)7-6-8-11(3,4)9-12/h5-6,8H,1-2,7H2,3-4H3/b8-6+
InChIKeyRCCOBUYDIPBPKN-SOFGYWHQSA-N
MW161.25 g/mol
LogP3.22
Rot. Bonds4

About (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile

(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile (PubChem CID 139481114) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile.

Molecular Properties

Compound Name(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile
PubChem CID139481114
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile
SMILESC=CC(=C)C/C=C/C(C)(C)C#N
InChIInChI=1S/C11H15N/c1-5-10(2)7-6-8-11(3,4)9-12/h5-6,8H,1-2,7H2,3-4H3/b8-6+
InChIKeyRCCOBUYDIPBPKN-SOFGYWHQSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile?
The IUPAC name of (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile (CID 139481114) is (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile.
What is the SMILES notation for (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile?
The canonical SMILES for (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile is C=CC(=C)C/C=C/C(C)(C)C#N.
What is the InChIKey of (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile?
The InChIKey is RCCOBUYDIPBPKN-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15N/c1-5-10(2)7-6-8-11(3,4)9-12/h5-6,8H,1-2,7H2,3-4H3/b8-6+.
What are the key properties of (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile?
(3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile has a molecular weight of 161.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,2-dimethyl-6-methylideneocta-3,7-dienenitrile is sourced from PubChem (CID 139481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).