(2E,7E)-dodeca-2,7,11-trienenitrile

C12H17N — CID 101282338

IUPAC(2E,7E)-dodeca-2,7,11-trienenitrile
SMILESC=CCC/C=C/CCC/C=C/C#N
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,5-6,10-11H,1,3-4,7-9H2/b6-5+,11-10+
InChIKeyCUEHGWFLAAEDTE-RINXSNKBSA-N
MW175.27 g/mol
LogP3.76
Rot. Bonds7

About (2E,7E)-dodeca-2,7,11-trienenitrile

(2E,7E)-dodeca-2,7,11-trienenitrile (PubChem CID 101282338) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (2E,7E)-dodeca-2,7,11-trienenitrile.

Molecular Properties

Compound Name(2E,7E)-dodeca-2,7,11-trienenitrile
PubChem CID101282338
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(2E,7E)-dodeca-2,7,11-trienenitrile
SMILESC=CCC/C=C/CCC/C=C/C#N
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,5-6,10-11H,1,3-4,7-9H2/b6-5+,11-10+
InChIKeyCUEHGWFLAAEDTE-RINXSNKBSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodeca-2,6-dienenitrile
CID 140790991
(3E,9E)-tetradeca-3,9,13-trienenitrile
CID 101282520
(2E,6E)-trideca-2,6-dienenitrile
CID 129206622
dodeca-1,6,11-triene
CID 548864
(5E)-deca-1,5,9-triene
CID 5362636
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
(2E,8Z)-undeca-2,8-dienenitrile
CID 129206614
(2E,9E)-dodeca-2,9-dienenitrile
CID 129206615
(2E,11E)-tetradeca-2,11-dienenitrile
CID 129206569
(2E,12E)-pentadeca-2,12-dienenitrile
CID 129206636
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
9-iodonona-1,5-diene
CID 163737903

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-dodeca-2,7,11-trienenitrile?
The IUPAC name of (2E,7E)-dodeca-2,7,11-trienenitrile (CID 101282338) is (2E,7E)-dodeca-2,7,11-trienenitrile.
What is the SMILES notation for (2E,7E)-dodeca-2,7,11-trienenitrile?
The canonical SMILES for (2E,7E)-dodeca-2,7,11-trienenitrile is C=CCC/C=C/CCC/C=C/C#N.
What is the InChIKey of (2E,7E)-dodeca-2,7,11-trienenitrile?
The InChIKey is CUEHGWFLAAEDTE-RINXSNKBSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,5-6,10-11H,1,3-4,7-9H2/b6-5+,11-10+.
What are the key properties of (2E,7E)-dodeca-2,7,11-trienenitrile?
(2E,7E)-dodeca-2,7,11-trienenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-dodeca-2,7,11-trienenitrile is sourced from PubChem (CID 101282338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).