2-methylidenehexadecanenitrile

C17H31N — CID 15496090

IUPAC2-methylidenehexadecanenitrile
SMILESC=C(C#N)CCCCCCCCCCCCCC
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h2-15H2,1H3
InChIKeyAXMKQYMKPBHJEL-UHFFFAOYSA-N
MW249.44 g/mol
LogP6.16
Rot. Bonds13

About 2-methylidenehexadecanenitrile

2-methylidenehexadecanenitrile (PubChem CID 15496090) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 2-methylidenehexadecanenitrile.

Molecular Properties

Compound Name2-methylidenehexadecanenitrile
PubChem CID15496090
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name2-methylidenehexadecanenitrile
SMILESC=C(C#N)CCCCCCCCCCCCCC
InChIInChI=1S/C17H31N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h2-15H2,1H3
InChIKeyAXMKQYMKPBHJEL-UHFFFAOYSA-N
XLogP6.16
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 ≤ 56.16
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

2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
3-methylidenedodec-1-yne
CID 101018984
henicosanoyl cyanide
CID 54273514
henicos-1-en-2-ol
CID 90735098
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
19-methylideneheptatriacontane;titanium
CID 174477367
2-methyltetradec-1-ene
CID 521375
2-methyltellanyldec-1-ene
CID 132850828
2-bromotetradec-1-ene
CID 2757183
4-methylidenetricosane
CID 139983205
4-methylidenenonadecane
CID 139983203

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexadecanenitrile?
The IUPAC name of 2-methylidenehexadecanenitrile (CID 15496090) is 2-methylidenehexadecanenitrile.
What is the SMILES notation for 2-methylidenehexadecanenitrile?
The canonical SMILES for 2-methylidenehexadecanenitrile is C=C(C#N)CCCCCCCCCCCCCC.
What is the InChIKey of 2-methylidenehexadecanenitrile?
The InChIKey is AXMKQYMKPBHJEL-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/h2-15H2,1H3.
What are the key properties of 2-methylidenehexadecanenitrile?
2-methylidenehexadecanenitrile has a molecular weight of 249.44 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexadecanenitrile is sourced from PubChem (CID 15496090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).