3-[(E)-hexadec-13-enoxy]propanenitrile

C19H35NO — CID 101282723

IUPAC3-[(E)-hexadec-13-enoxy]propanenitrile
SMILESCC/C=C/CCCCCCCCCCCCOCCC#N
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h3-4H,2,5-16,18-19H2,1H3/b4-3+
InChIKeyOHGZSCLXSJNOTE-ONEGZZNKSA-N
MW293.50 g/mol
LogP6.17
Rot. Bonds16

About 3-[(E)-hexadec-13-enoxy]propanenitrile

3-[(E)-hexadec-13-enoxy]propanenitrile (PubChem CID 101282723) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 3-[(E)-hexadec-13-enoxy]propanenitrile.

Molecular Properties

Compound Name3-[(E)-hexadec-13-enoxy]propanenitrile
PubChem CID101282723
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name3-[(E)-hexadec-13-enoxy]propanenitrile
SMILESCC/C=C/CCCCCCCCCCCCOCCC#N
InChIInChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h3-4H,2,5-16,18-19H2,1H3/b4-3+
InChIKeyOHGZSCLXSJNOTE-ONEGZZNKSA-N
XLogP6.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-[(E)-pentadec-11-enoxy]propanenitrile
CID 101282707
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
3-[(E)-pentadec-4-enoxy]propanenitrile
CID 101282700
(E)-dec-7-enenitrile
CID 88850471
trideca-4,10-dienenitrile
CID 131746236
3-[(E)-tridec-2-enoxy]propanenitrile
CID 101282673
(E)-18-ethoxyoctadec-3-ene
CID 6437683
3-(4-propoxybutoxy)propanenitrile
CID 146175563
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
dodecyl 2-methylprop-2-enoate;3-[(Z)-hex-3-enoxy]propanenitrile
CID 135303995
(3Z,6Z,9Z,12Z,15Z)-21-ethoxyhenicosa-3,6,9,12,15-pentaene
CID 89100561
3-[[(E)-dec-7-enyl]amino]propanenitrile
CID 101282869

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-13-enoxy]propanenitrile?
The IUPAC name of 3-[(E)-hexadec-13-enoxy]propanenitrile (CID 101282723) is 3-[(E)-hexadec-13-enoxy]propanenitrile.
What is the SMILES notation for 3-[(E)-hexadec-13-enoxy]propanenitrile?
The canonical SMILES for 3-[(E)-hexadec-13-enoxy]propanenitrile is CC/C=C/CCCCCCCCCCCCOCCC#N.
What is the InChIKey of 3-[(E)-hexadec-13-enoxy]propanenitrile?
The InChIKey is OHGZSCLXSJNOTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h3-4H,2,5-16,18-19H2,1H3/b4-3+.
What are the key properties of 3-[(E)-hexadec-13-enoxy]propanenitrile?
3-[(E)-hexadec-13-enoxy]propanenitrile has a molecular weight of 293.50 g/mol, XLogP of 6.17, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexadec-13-enoxy]propanenitrile is sourced from PubChem (CID 101282723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).