dodeca-2,6-dienenitrile

C12H19N — CID 140790991

IUPACdodeca-2,6-dienenitrile
SMILESCCCCCC=CCCC=CC#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyQHCYONVAZIYTHF-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.98
Rot. Bonds7

About dodeca-2,6-dienenitrile

dodeca-2,6-dienenitrile (PubChem CID 140790991) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is dodeca-2,6-dienenitrile.

Molecular Properties

Compound Namedodeca-2,6-dienenitrile
PubChem CID140790991
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Namedodeca-2,6-dienenitrile
SMILESCCCCCC=CCCC=CC#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyQHCYONVAZIYTHF-UHFFFAOYSA-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,6E)-trideca-2,6-dienenitrile
CID 129206622
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
(E)-undec-2-enenitrile
CID 6538104
(2E,8Z)-undeca-2,8-dienenitrile
CID 129206614
(2E,11E)-tetradeca-2,11-dienenitrile
CID 129206569
(2E,12E)-pentadeca-2,12-dienenitrile
CID 129206636
(2E,9E)-dodeca-2,9-dienenitrile
CID 129206615
(6E,10Z,14E)-icosa-6,10,14-triene
CID 53230462
(2E,4Z,6Z)-octadeca-2,4,6-trienenitrile
CID 21158547
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(5E,9E)-nonacosa-5,9-diene
CID 56936191
heptadeca-5,9-diene
CID 123203573

Frequently Asked Questions

What is the IUPAC name of dodeca-2,6-dienenitrile?
The IUPAC name of dodeca-2,6-dienenitrile (CID 140790991) is dodeca-2,6-dienenitrile.
What is the SMILES notation for dodeca-2,6-dienenitrile?
The canonical SMILES for dodeca-2,6-dienenitrile is CCCCCC=CCCC=CC#N.
What is the InChIKey of dodeca-2,6-dienenitrile?
The InChIKey is QHCYONVAZIYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of dodeca-2,6-dienenitrile?
dodeca-2,6-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 dodeca-2,6-dienenitrile is sourced from PubChem (CID 140790991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).