3-[(E)-tridec-6-enoxy]propanenitrile

C16H29NO — CID 101282677

IUPAC3-[(E)-tridec-6-enoxy]propanenitrile
SMILESCCCCCC/C=C/CCCCCOCCC#N
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h7-8H,2-6,9-13,15-16H2,1H3/b8-7+
InChIKeyQUPNGRNEDBOAGG-BQYQJAHWSA-N
MW251.41 g/mol
LogP5.00
Rot. Bonds13

About 3-[(E)-tridec-6-enoxy]propanenitrile

3-[(E)-tridec-6-enoxy]propanenitrile (PubChem CID 101282677) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3-[(E)-tridec-6-enoxy]propanenitrile.

Molecular Properties

Compound Name3-[(E)-tridec-6-enoxy]propanenitrile
PubChem CID101282677
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3-[(E)-tridec-6-enoxy]propanenitrile
SMILESCCCCCC/C=C/CCCCCOCCC#N
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h7-8H,2-6,9-13,15-16H2,1H3/b8-7+
InChIKeyQUPNGRNEDBOAGG-BQYQJAHWSA-N
XLogP5.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.41
LogP ≤ 55.00
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-4-enoxy]propanenitrile
CID 101282700
3-[(E)-pentadec-11-enoxy]propanenitrile
CID 101282707
3-[(E)-hexadec-13-enoxy]propanenitrile
CID 101282723
3-[(E)-tridec-2-enoxy]propanenitrile
CID 101282673
(Z)-1-butoxyheptadec-8-ene
CID 87205101
octadec-6-enenitrile
CID 54098739
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
3-(4-propoxybutoxy)propanenitrile
CID 146175563
(E)-dec-4-enenitrile
CID 88850530
4-pentoxybutanenitrile
CID 43275140
(Z)-1-ethoxypentadec-7-ene
CID 87516958

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-tridec-6-enoxy]propanenitrile?
The IUPAC name of 3-[(E)-tridec-6-enoxy]propanenitrile (CID 101282677) is 3-[(E)-tridec-6-enoxy]propanenitrile.
What is the SMILES notation for 3-[(E)-tridec-6-enoxy]propanenitrile?
The canonical SMILES for 3-[(E)-tridec-6-enoxy]propanenitrile is CCCCCC/C=C/CCCCCOCCC#N.
What is the InChIKey of 3-[(E)-tridec-6-enoxy]propanenitrile?
The InChIKey is QUPNGRNEDBOAGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h7-8H,2-6,9-13,15-16H2,1H3/b8-7+.
What are the key properties of 3-[(E)-tridec-6-enoxy]propanenitrile?
3-[(E)-tridec-6-enoxy]propanenitrile has a molecular weight of 251.41 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-tridec-6-enoxy]propanenitrile is sourced from PubChem (CID 101282677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).