octadec-6-enenitrile

C18H33N — CID 54098739

IUPACoctadec-6-enenitrile
SMILESCCCCCCCCCCCC=CCCCCC#N
InChIInChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-13H,2-11,14-17H2,1H3
InChIKeyMZAQMHCKSVDJQZ-UHFFFAOYSA-N
MW263.47 g/mol
LogP6.55
Rot. Bonds14

About octadec-6-enenitrile

octadec-6-enenitrile (PubChem CID 54098739) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is octadec-6-enenitrile.

Molecular Properties

Compound Nameoctadec-6-enenitrile
PubChem CID54098739
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Nameoctadec-6-enenitrile
SMILESCCCCCCCCCCCC=CCCCCC#N
InChIInChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-13H,2-11,14-17H2,1H3
InChIKeyMZAQMHCKSVDJQZ-UHFFFAOYSA-N
XLogP6.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 56.55
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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Related Compounds

(E)-dodec-8-enenitrile
CID 101282237
(E)-dec-4-enenitrile
CID 88850530
(5E,7E)-tetradeca-5,7-dienenitrile
CID 11989535
(E)-dec-7-enenitrile
CID 88850471
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
(4E,7Z)-trideca-4,7-dienenitrile
CID 14381080
(Z)-pentadec-3-enenitrile
CID 139591512
(E)-(111C)non-4-enenitrile
CID 10103223
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
3-[(E)-pentadec-4-enoxy]propanenitrile
CID 101282700
(Z)-tricos-11-ene
CID 5356790

Frequently Asked Questions

What is the IUPAC name of octadec-6-enenitrile?
The IUPAC name of octadec-6-enenitrile (CID 54098739) is octadec-6-enenitrile.
What is the SMILES notation for octadec-6-enenitrile?
The canonical SMILES for octadec-6-enenitrile is CCCCCCCCCCCC=CCCCCC#N.
What is the InChIKey of octadec-6-enenitrile?
The InChIKey is MZAQMHCKSVDJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h12-13H,2-11,14-17H2,1H3.
What are the key properties of octadec-6-enenitrile?
octadec-6-enenitrile has a molecular weight of 263.47 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-6-enenitrile is sourced from PubChem (CID 54098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).