12-methyltetradec-3-enenitrile

C15H27N — CID 162814667

IUPAC12-methyltetradec-3-enenitrile
SMILESCCC(C)CCCCCCCC=CCC#N
InChIInChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3
InChIKeyMCWXJMCJFPSWBN-UHFFFAOYSA-N
MW221.39 g/mol
LogP5.23
Rot. Bonds10

About 12-methyltetradec-3-enenitrile

12-methyltetradec-3-enenitrile (PubChem CID 162814667) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 12-methyltetradec-3-enenitrile.

Molecular Properties

Compound Name12-methyltetradec-3-enenitrile
PubChem CID162814667
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name12-methyltetradec-3-enenitrile
SMILESCCC(C)CCCCCCCC=CCC#N
InChIInChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3
InChIKeyMCWXJMCJFPSWBN-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.39
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of 12-methyltetradec-3-enenitrile?
The IUPAC name of 12-methyltetradec-3-enenitrile (CID 162814667) is 12-methyltetradec-3-enenitrile.
What is the SMILES notation for 12-methyltetradec-3-enenitrile?
The canonical SMILES for 12-methyltetradec-3-enenitrile is CCC(C)CCCCCCCC=CCC#N.
What is the InChIKey of 12-methyltetradec-3-enenitrile?
The InChIKey is MCWXJMCJFPSWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3.
What are the key properties of 12-methyltetradec-3-enenitrile?
12-methyltetradec-3-enenitrile has a molecular weight of 221.39 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltetradec-3-enenitrile is sourced from PubChem (CID 162814667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).