12-methyltridec-3-enenitrile

C14H25N — CID 162814669

IUPAC12-methyltridec-3-enenitrile
SMILESCC(C)CCCCCCCC=CCC#N
InChIInChI=1S/C14H25N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h7,9,14H,3-6,8,10-12H2,1-2H3
InChIKeyRKWOPJGPDIRMKB-UHFFFAOYSA-N
MW207.36 g/mol
LogP4.84
Rot. Bonds9

About 12-methyltridec-3-enenitrile

12-methyltridec-3-enenitrile (PubChem CID 162814669) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 12-methyltridec-3-enenitrile.

Molecular Properties

Compound Name12-methyltridec-3-enenitrile
PubChem CID162814669
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name12-methyltridec-3-enenitrile
SMILESCC(C)CCCCCCCC=CCC#N
InChIInChI=1S/C14H25N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h7,9,14H,3-6,8,10-12H2,1-2H3
InChIKeyRKWOPJGPDIRMKB-UHFFFAOYSA-N
XLogP4.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.84
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 12-methyltridec-3-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-methyltridec-3-enenitrile?
The IUPAC name of 12-methyltridec-3-enenitrile (CID 162814669) is 12-methyltridec-3-enenitrile.
What is the SMILES notation for 12-methyltridec-3-enenitrile?
The canonical SMILES for 12-methyltridec-3-enenitrile is CC(C)CCCCCCCC=CCC#N.
What is the InChIKey of 12-methyltridec-3-enenitrile?
The InChIKey is RKWOPJGPDIRMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h7,9,14H,3-6,8,10-12H2,1-2H3.
What are the key properties of 12-methyltridec-3-enenitrile?
12-methyltridec-3-enenitrile has a molecular weight of 207.36 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridec-3-enenitrile is sourced from PubChem (CID 162814669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).