pentacosa-2,3-dienenitrile

C25H45N — CID 175148775

IUPACpentacosa-2,3-dienenitrile
SMILESCCCCCCCCCCCCCCCCCCCCCC=C=CC#N
InChIInChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h22,24H,2-21H2,1H3
InChIKeyVDZQLQOUAJVOHP-UHFFFAOYSA-N
MW359.64 g/mol
LogP9.04
Rot. Bonds20

About pentacosa-2,3-dienenitrile

pentacosa-2,3-dienenitrile (PubChem CID 175148775) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is pentacosa-2,3-dienenitrile.

Molecular Properties

Compound Namepentacosa-2,3-dienenitrile
PubChem CID175148775
Molecular FormulaC25H45N
Molecular Weight359.64 g/mol
Exact Mass359.36
IUPAC Namepentacosa-2,3-dienenitrile
SMILESCCCCCCCCCCCCCCCCCCCCCC=C=CC#N
InChIInChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h22,24H,2-21H2,1H3
InChIKeyVDZQLQOUAJVOHP-UHFFFAOYSA-N
XLogP9.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 59.04
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'}

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Related Compounds

pentacosa-12,13-diene
CID 174365678
octadeca-5,6-diene
CID 141110817
dodeca-4,5-dienenitrile
CID 121006720
dodeca-3,4-diene
CID 91492112
dodeca-2,3-dienal
CID 11810769
octadeca-2,3-dien-1-ol
CID 138969077
2,2-dimethyltrideca-3,4-diene
CID 134994881
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
tetradeca-2,3-dienal
CID 25179784
pentadeca-1,4,5-triene
CID 174394424
heptatriaconta-15,18,19-triene
CID 57100861
(E)-undec-2-enenitrile
CID 6538104

Frequently Asked Questions

What is the IUPAC name of pentacosa-2,3-dienenitrile?
The IUPAC name of pentacosa-2,3-dienenitrile (CID 175148775) is pentacosa-2,3-dienenitrile.
What is the SMILES notation for pentacosa-2,3-dienenitrile?
The canonical SMILES for pentacosa-2,3-dienenitrile is CCCCCCCCCCCCCCCCCCCCCC=C=CC#N.
What is the InChIKey of pentacosa-2,3-dienenitrile?
The InChIKey is VDZQLQOUAJVOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h22,24H,2-21H2,1H3.
What are the key properties of pentacosa-2,3-dienenitrile?
pentacosa-2,3-dienenitrile has a molecular weight of 359.64 g/mol, XLogP of 9.04, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosa-2,3-dienenitrile is sourced from PubChem (CID 175148775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).