prop-2-enyl 2-cyano-2-octyldecanoate

C22H39NO2 — CID 14468568

IUPACprop-2-enyl 2-cyano-2-octyldecanoate
SMILESC=CCOC(=O)C(C#N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C22H39NO2/c1-4-7-9-11-13-15-17-22(20-23,21(24)25-19-6-3)18-16-14-12-10-8-5-2/h6H,3-5,7-19H2,1-2H3
InChIKeyPBPLKUVKHLCEMS-UHFFFAOYSA-N
MW349.56 g/mol
LogP6.73
Rot. Bonds17

About prop-2-enyl 2-cyano-2-octyldecanoate

prop-2-enyl 2-cyano-2-octyldecanoate (PubChem CID 14468568) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-octyldecanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-octyldecanoate
PubChem CID14468568
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Nameprop-2-enyl 2-cyano-2-octyldecanoate
SMILESC=CCOC(=O)C(C#N)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C22H39NO2/c1-4-7-9-11-13-15-17-22(20-23,21(24)25-19-6-3)18-16-14-12-10-8-5-2/h6H,3-5,7-19H2,1-2H3
InChIKeyPBPLKUVKHLCEMS-UHFFFAOYSA-N
XLogP6.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-octyldecanoate?
The IUPAC name of prop-2-enyl 2-cyano-2-octyldecanoate (CID 14468568) is prop-2-enyl 2-cyano-2-octyldecanoate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-octyldecanoate?
The canonical SMILES for prop-2-enyl 2-cyano-2-octyldecanoate is C=CCOC(=O)C(C#N)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of prop-2-enyl 2-cyano-2-octyldecanoate?
The InChIKey is PBPLKUVKHLCEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-7-9-11-13-15-17-22(20-23,21(24)25-19-6-3)18-16-14-12-10-8-5-2/h6H,3-5,7-19H2,1-2H3.
What are the key properties of prop-2-enyl 2-cyano-2-octyldecanoate?
prop-2-enyl 2-cyano-2-octyldecanoate has a molecular weight of 349.56 g/mol, XLogP of 6.73, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-octyldecanoate is sourced from PubChem (CID 14468568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).