(2E,9E)-dodeca-2,9-dienenitrile

C12H19N — CID 129206615

IUPAC(2E,9E)-dodeca-2,9-dienenitrile
SMILESCC/C=C/CCCCC/C=C/C#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,10-11H,2,5-9H2,1H3/b4-3+,11-10+
InChIKeyDGEMAYVUKNOSAL-QJRLLOQJSA-N
MW177.29 g/mol
LogP3.98
Rot. Bonds7

About (2E,9E)-dodeca-2,9-dienenitrile

(2E,9E)-dodeca-2,9-dienenitrile (PubChem CID 129206615) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (2E,9E)-dodeca-2,9-dienenitrile.

Molecular Properties

Compound Name(2E,9E)-dodeca-2,9-dienenitrile
PubChem CID129206615
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(2E,9E)-dodeca-2,9-dienenitrile
SMILESCC/C=C/CCCCC/C=C/C#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,10-11H,2,5-9H2,1H3/b4-3+,11-10+
InChIKeyDGEMAYVUKNOSAL-QJRLLOQJSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.98
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

(2E,11E)-tetradeca-2,11-dienenitrile
CID 129206569
(2E,12E)-pentadeca-2,12-dienenitrile
CID 129206636
(2E,8Z)-undeca-2,8-dienenitrile
CID 129206614
(2E,5E,11E)-tetradeca-2,5,11-trienenitrile
CID 101282472
(2E,6E)-trideca-2,6-dienenitrile
CID 129206622
(E)-undec-2-enenitrile
CID 6538104
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
dodeca-2,6-dienenitrile
CID 140790991
(3E,16E)-nonadeca-3,16-diene
CID 157471321
(E)-dec-7-enenitrile
CID 88850471
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
trideca-4,10-dienenitrile
CID 131746236

Frequently Asked Questions

What is the IUPAC name of (2E,9E)-dodeca-2,9-dienenitrile?
The IUPAC name of (2E,9E)-dodeca-2,9-dienenitrile (CID 129206615) is (2E,9E)-dodeca-2,9-dienenitrile.
What is the SMILES notation for (2E,9E)-dodeca-2,9-dienenitrile?
The canonical SMILES for (2E,9E)-dodeca-2,9-dienenitrile is CC/C=C/CCCCC/C=C/C#N.
What is the InChIKey of (2E,9E)-dodeca-2,9-dienenitrile?
The InChIKey is DGEMAYVUKNOSAL-QJRLLOQJSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,10-11H,2,5-9H2,1H3/b4-3+,11-10+.
What are the key properties of (2E,9E)-dodeca-2,9-dienenitrile?
(2E,9E)-dodeca-2,9-dienenitrile has a molecular weight of 177.29 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9E)-dodeca-2,9-dienenitrile is sourced from PubChem (CID 129206615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).