2-methylhexadec-15-enenitrile

C17H31N — CID 54387096

IUPAC2-methylhexadec-15-enenitrile
SMILESC=CCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h3,17H,1,4-15H2,2H3
InChIKeyGDEJHVFTAMAJLD-UHFFFAOYSA-N
MW249.44 g/mol
LogP6.01
Rot. Bonds13

About 2-methylhexadec-15-enenitrile

2-methylhexadec-15-enenitrile (PubChem CID 54387096) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 2-methylhexadec-15-enenitrile.

Molecular Properties

Compound Name2-methylhexadec-15-enenitrile
PubChem CID54387096
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name2-methylhexadec-15-enenitrile
SMILESC=CCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h3,17H,1,4-15H2,2H3
InChIKeyGDEJHVFTAMAJLD-UHFFFAOYSA-N
XLogP6.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 56.01
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'}

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Related Compounds

2-methyltetracos-20-enenitrile
CID 175156352
2-ethyloct-7-enenitrile
CID 87482647
25-methylhexacos-1-ene
CID 141407501
26-methylheptacos-1-ene
CID 154926473
2,6-dimethylheptanedinitrile
CID 15584321
12-propan-2-yltricosa-1,22-diene
CID 102161324
oct-7-enenitrile
CID 10909562
11-methyltridec-1-ene
CID 528465
14-methylhexadec-1-ene
CID 86185732
2-pent-4-enylpropanedinitrile
CID 131851760
8-methylnonadec-1-ene
CID 90877384
13-methylhexadec-1-ene
CID 71373615

Frequently Asked Questions

What is the IUPAC name of 2-methylhexadec-15-enenitrile?
The IUPAC name of 2-methylhexadec-15-enenitrile (CID 54387096) is 2-methylhexadec-15-enenitrile.
What is the SMILES notation for 2-methylhexadec-15-enenitrile?
The canonical SMILES for 2-methylhexadec-15-enenitrile is C=CCCCCCCCCCCCCC(C)C#N.
What is the InChIKey of 2-methylhexadec-15-enenitrile?
The InChIKey is GDEJHVFTAMAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h3,17H,1,4-15H2,2H3.
What are the key properties of 2-methylhexadec-15-enenitrile?
2-methylhexadec-15-enenitrile has a molecular weight of 249.44 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadec-15-enenitrile is sourced from PubChem (CID 54387096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).