(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile

C12H17N — CID 167485877

IUPAC(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
SMILESCC/C=C/C=C(C#N)\C=C(/C)CC
InChIInChI=1S/C12H17N/c1-4-6-7-8-12(10-13)9-11(3)5-2/h6-9H,4-5H2,1-3H3/b7-6+,11-9+,12-8+
InChIKeyIDNUVRAQRGPKNG-NPKXDCJCSA-N
MW175.28 g/mol
LogP3.76
Rot. Bonds4

About (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile

(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile (PubChem CID 167485877) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
PubChem CID167485877
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
SMILESCC/C=C/C=C(C#N)\C=C(/C)CC
InChIInChI=1S/C12H17N/c1-4-6-7-8-12(10-13)9-11(3)5-2/h6-9H,4-5H2,1-3H3/b7-6+,11-9+,12-8+
InChIKeyIDNUVRAQRGPKNG-NPKXDCJCSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,7E)-3-methyl-5-(trifluoromethyl)deca-3,5,7-triene
CID 145113868
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium
CID 143189899
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
CID 145391343
2-(1-bromoethylidene)-4-methylhex-3-enenitrile
CID 123297642
(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
CID 126595988
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
(3E,5E)-6-methyl-4-prop-1-ynylocta-1,3,5-triene
CID 143502178
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(2Z,4Z)-N-methylhepta-2,4-dien-2-amine
CID 89431682
(5E)-octa-3,5-diene
CID 173104147
(2E,4Z)-N-ethylhepta-2,4-dien-2-amine
CID 166776251

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile (CID 167485877) is (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile is CC/C=C/C=C(C#N)\C=C(/C)CC.
What is the InChIKey of (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile?
The InChIKey is IDNUVRAQRGPKNG-NPKXDCJCSA-N. The full InChI is InChI=1S/C12H17N/c1-4-6-7-8-12(10-13)9-11(3)5-2/h6-9H,4-5H2,1-3H3/b7-6+,11-9+,12-8+.
What are the key properties of (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile?
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile has a molecular weight of 175.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 167485877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).