dodeca-4,5-dienenitrile

C12H19N — CID 121006720

IUPACdodeca-4,5-dienenitrile
SMILESCCCCCCC=C=CCCC#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7,9H,2-6,10-11H2,1H3
InChIKeyHMEKITCRRDYUDR-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.97
Rot. Bonds7

About dodeca-4,5-dienenitrile

dodeca-4,5-dienenitrile (PubChem CID 121006720) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is dodeca-4,5-dienenitrile.

Molecular Properties

Compound Namedodeca-4,5-dienenitrile
PubChem CID121006720
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Namedodeca-4,5-dienenitrile
SMILESCCCCCCC=C=CCCC#N
InChIInChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7,9H,2-6,10-11H2,1H3
InChIKeyHMEKITCRRDYUDR-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentacosa-12,13-diene
CID 174365678
octadeca-5,6-diene
CID 141110817
dodeca-3,4-diene
CID 91492112
pentacosa-2,3-dienenitrile
CID 175148775
(E)-dec-4-enenitrile
CID 88850530
octadeca-2,3-dien-1-ol
CID 138969077
octadec-6-enenitrile
CID 54098739
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
pentadeca-1,4,5-triene
CID 174394424
heptatriaconta-15,18,19-triene
CID 57100861
octadecanenitrile
CID 12532
undecanenitrile
CID 16722

Frequently Asked Questions

What is the IUPAC name of dodeca-4,5-dienenitrile?
The IUPAC name of dodeca-4,5-dienenitrile (CID 121006720) is dodeca-4,5-dienenitrile.
What is the SMILES notation for dodeca-4,5-dienenitrile?
The canonical SMILES for dodeca-4,5-dienenitrile is CCCCCCC=C=CCCC#N.
What is the InChIKey of dodeca-4,5-dienenitrile?
The InChIKey is HMEKITCRRDYUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7,9H,2-6,10-11H2,1H3.
What are the key properties of dodeca-4,5-dienenitrile?
dodeca-4,5-dienenitrile has a molecular weight of 177.29 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-4,5-dienenitrile is sourced from PubChem (CID 121006720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).