3-[(E)-pentadec-11-enoxy]propanenitrile

C18H33NO — CID 101282707

IUPAC3-[(E)-pentadec-11-enoxy]propanenitrile
SMILESCCC/C=C/CCCCCCCCCCOCCC#N
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h4-5H,2-3,6-15,17-18H2,1H3/b5-4+
InChIKeyHHBSFCHQTTUSRN-SNAWJCMRSA-N
MW279.47 g/mol
LogP5.78
Rot. Bonds15

About 3-[(E)-pentadec-11-enoxy]propanenitrile

3-[(E)-pentadec-11-enoxy]propanenitrile (PubChem CID 101282707) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-[(E)-pentadec-11-enoxy]propanenitrile.

Molecular Properties

Compound Name3-[(E)-pentadec-11-enoxy]propanenitrile
PubChem CID101282707
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3-[(E)-pentadec-11-enoxy]propanenitrile
SMILESCCC/C=C/CCCCCCCCCCOCCC#N
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h4-5H,2-3,6-15,17-18H2,1H3/b5-4+
InChIKeyHHBSFCHQTTUSRN-SNAWJCMRSA-N
XLogP5.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.78
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)-tridec-6-enoxy]propanenitrile
CID 101282677
3-[(E)-hexadec-13-enoxy]propanenitrile
CID 101282723
3-[(E)-pentadec-4-enoxy]propanenitrile
CID 101282700
3-[(E)-tridec-2-enoxy]propanenitrile
CID 101282673
(E)-dodec-8-enenitrile
CID 101282237
3-(4-propoxybutoxy)propanenitrile
CID 146175563
(Z)-1-butoxyheptadec-8-ene
CID 87205101
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
(Z)-13-propoxytridec-5-ene
CID 87204974
octadec-6-enenitrile
CID 54098739
1-undec-4-enoxyundec-4-ene
CID 91358832
3-[[(E)-dec-6-enyl]amino]propanenitrile
CID 101282868

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pentadec-11-enoxy]propanenitrile?
The IUPAC name of 3-[(E)-pentadec-11-enoxy]propanenitrile (CID 101282707) is 3-[(E)-pentadec-11-enoxy]propanenitrile.
What is the SMILES notation for 3-[(E)-pentadec-11-enoxy]propanenitrile?
The canonical SMILES for 3-[(E)-pentadec-11-enoxy]propanenitrile is CCC/C=C/CCCCCCCCCCOCCC#N.
What is the InChIKey of 3-[(E)-pentadec-11-enoxy]propanenitrile?
The InChIKey is HHBSFCHQTTUSRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h4-5H,2-3,6-15,17-18H2,1H3/b5-4+.
What are the key properties of 3-[(E)-pentadec-11-enoxy]propanenitrile?
3-[(E)-pentadec-11-enoxy]propanenitrile has a molecular weight of 279.47 g/mol, XLogP of 5.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pentadec-11-enoxy]propanenitrile is sourced from PubChem (CID 101282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).