2-oct-2-enyldodecanenitrile

C20H37N — CID 54070716

IUPAC2-oct-2-enyldodecanenitrile
SMILESCCCCCC=CCC(C#N)CCCCCCCCCC
InChIInChI=1S/C20H37N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h13,15,20H,3-12,14,16-18H2,1-2H3
InChIKeyMGFVRHHSVODMRW-UHFFFAOYSA-N
MW291.52 g/mol
LogP7.18
Rot. Bonds15

About 2-oct-2-enyldodecanenitrile

2-oct-2-enyldodecanenitrile (PubChem CID 54070716) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 2-oct-2-enyldodecanenitrile.

Molecular Properties

Compound Name2-oct-2-enyldodecanenitrile
PubChem CID54070716
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name2-oct-2-enyldodecanenitrile
SMILESCCCCCC=CCC(C#N)CCCCCCCCCC
InChIInChI=1S/C20H37N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h13,15,20H,3-12,14,16-18H2,1-2H3
InChIKeyMGFVRHHSVODMRW-UHFFFAOYSA-N
XLogP7.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-oct-2-enyldodecanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-propyldec-7-enenitrile
CID 123847297
(E)-10-methyloctadec-7-ene
CID 173194246
octadec-6-enenitrile
CID 54098739
6-propylhexadec-8-ene
CID 174779500
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(E,10S)-henicos-7-en-10-ol
CID 14607531
(E)-12-propylhexacos-9-ene
CID 173194429
(Z)-tricos-11-ene
CID 5356790
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of 2-oct-2-enyldodecanenitrile?
The IUPAC name of 2-oct-2-enyldodecanenitrile (CID 54070716) is 2-oct-2-enyldodecanenitrile.
What is the SMILES notation for 2-oct-2-enyldodecanenitrile?
The canonical SMILES for 2-oct-2-enyldodecanenitrile is CCCCCC=CCC(C#N)CCCCCCCCCC.
What is the InChIKey of 2-oct-2-enyldodecanenitrile?
The InChIKey is MGFVRHHSVODMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h13,15,20H,3-12,14,16-18H2,1-2H3.
What are the key properties of 2-oct-2-enyldodecanenitrile?
2-oct-2-enyldodecanenitrile has a molecular weight of 291.52 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-2-enyldodecanenitrile is sourced from PubChem (CID 54070716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).