6-hexyltridecanenitrile

C19H37N — CID 129015600

IUPAC6-hexyltridecanenitrile
SMILESCCCCCCCC(CCCCC#N)CCCCCC
InChIInChI=1S/C19H37N/c1-3-5-7-9-12-16-19(15-11-8-6-4-2)17-13-10-14-18-20/h19H,3-17H2,1-2H3
InChIKeyOKFVBMICIJUTMO-UHFFFAOYSA-N
MW279.51 g/mol
LogP7.02
Rot. Bonds15

About 6-hexyltridecanenitrile

6-hexyltridecanenitrile (PubChem CID 129015600) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 6-hexyltridecanenitrile.

Molecular Properties

Compound Name6-hexyltridecanenitrile
PubChem CID129015600
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name6-hexyltridecanenitrile
SMILESCCCCCCCC(CCCCC#N)CCCCCC
InChIInChI=1S/C19H37N/c1-3-5-7-9-12-16-19(15-11-8-6-4-2)17-13-10-14-18-20/h19H,3-17H2,1-2H3
InChIKeyOKFVBMICIJUTMO-UHFFFAOYSA-N
XLogP7.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 57.02
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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Related Compounds

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undecanenitrile
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10-octylicosane
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7-pentylheptadecane
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7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 6-hexyltridecanenitrile?
The IUPAC name of 6-hexyltridecanenitrile (CID 129015600) is 6-hexyltridecanenitrile.
What is the SMILES notation for 6-hexyltridecanenitrile?
The canonical SMILES for 6-hexyltridecanenitrile is CCCCCCCC(CCCCC#N)CCCCCC.
What is the InChIKey of 6-hexyltridecanenitrile?
The InChIKey is OKFVBMICIJUTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-3-5-7-9-12-16-19(15-11-8-6-4-2)17-13-10-14-18-20/h19H,3-17H2,1-2H3.
What are the key properties of 6-hexyltridecanenitrile?
6-hexyltridecanenitrile has a molecular weight of 279.51 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyltridecanenitrile is sourced from PubChem (CID 129015600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).