13-methyltetradecanenitrile

C15H29N — CID 139591511

IUPAC13-methyltetradecanenitrile
SMILESCC(C)CCCCCCCCCCCC#N
InChIInChI=1S/C15H29N/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15H,3-13H2,1-2H3
InChIKeyPXOOGEZSAPLDJY-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.46
Rot. Bonds11

About 13-methyltetradecanenitrile

13-methyltetradecanenitrile (PubChem CID 139591511) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 13-methyltetradecanenitrile.

Molecular Properties

Compound Name13-methyltetradecanenitrile
PubChem CID139591511
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name13-methyltetradecanenitrile
SMILESCC(C)CCCCCCCCCCCC#N
InChIInChI=1S/C15H29N/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15H,3-13H2,1-2H3
InChIKeyPXOOGEZSAPLDJY-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-methyltetradecanenitrile?
The IUPAC name of 13-methyltetradecanenitrile (CID 139591511) is 13-methyltetradecanenitrile.
What is the SMILES notation for 13-methyltetradecanenitrile?
The canonical SMILES for 13-methyltetradecanenitrile is CC(C)CCCCCCCCCCCC#N.
What is the InChIKey of 13-methyltetradecanenitrile?
The InChIKey is PXOOGEZSAPLDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15H,3-13H2,1-2H3.
What are the key properties of 13-methyltetradecanenitrile?
13-methyltetradecanenitrile has a molecular weight of 223.40 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyltetradecanenitrile is sourced from PubChem (CID 139591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).