2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile

C13H18N2 — CID 11769577

IUPAC2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile
SMILESC/C=C/CCC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C13H18N2/c1-5-6-7-8-12(13(2,3)4)11(9-14)10-15/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyJWETUTCIDORJOH-AATRIKPKSA-N
MW202.30 g/mol
LogP3.73
Rot. Bonds3

About 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile

2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile (PubChem CID 11769577) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile
PubChem CID11769577
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile
SMILESC/C=C/CCC(=C(C#N)C#N)C(C)(C)C
InChIInChI=1S/C13H18N2/c1-5-6-7-8-12(13(2,3)4)11(9-14)10-15/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyJWETUTCIDORJOH-AATRIKPKSA-N
XLogP3.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
CID 94008
2-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 6437981
(2E)-5,9-dimethyldeca-2,8-dienenitrile
CID 10965077
2-(5,5-Dimethylcyclohex-2-en-1-ylidene)malononitrile
CID 12722639
2,5,5,8-Tetramethyl-1,3,7-nonatriene-1,1-dicarbonitrile
CID 72990820
1,3-Dicyanotoluene
CID 129777676
4-(2,2,3-Trimethyl-3-cyclopentenyl)-3-butenenitrile
CID 6437980
3-Butenenitrile, 4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
CID 116730
2,2,5,9-Tetramethyldeca-4,8-dienenitrile
CID 6436709
1-Methylcyclohex-2-ene-1-carbonitrile
CID 5314127
2-(2-Methyl-2-prop-2-enylcyclohexylidene)propanedinitrile
CID 14758020
4-Ethenylcyclohexene-1,4-dicarbonitrile
CID 85902911

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile (CID 11769577) is 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile is C/C=C/CCC(=C(C#N)C#N)C(C)(C)C.
What is the InChIKey of 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile?
The InChIKey is JWETUTCIDORJOH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-6-7-8-12(13(2,3)4)11(9-14)10-15/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile?
2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,2-dimethyloct-6-en-3-ylidene]propanedinitrile is sourced from PubChem (CID 11769577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).