octadecanoic acid;prop-2-enenitrile

C21H39NO2 — CID 88776402

IUPACoctadecanoic acid;prop-2-enenitrile
SMILESC=CC#N.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4/h2-17H2,1H3,(H,19,20);2H,1H2
InChIKeyHDWAETPTNWROTK-UHFFFAOYSA-N
MW337.55 g/mol
LogP7.03
Rot. Bonds16

About octadecanoic acid;prop-2-enenitrile

octadecanoic acid;prop-2-enenitrile (PubChem CID 88776402) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is octadecanoic acid;prop-2-enenitrile.

Molecular Properties

Compound Nameoctadecanoic acid;prop-2-enenitrile
PubChem CID88776402
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Nameoctadecanoic acid;prop-2-enenitrile
SMILESC=CC#N.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4/h2-17H2,1H3,(H,19,20);2H,1H2
InChIKeyHDWAETPTNWROTK-UHFFFAOYSA-N
XLogP7.03
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenol;octadecanoic acid
CID 87216470
docosanoic acid;ethene;hydrate
CID 172812144
octadecanoic acid;hydrate
CID 86588300
ethenylsilane;tris(octadecanoic acid)
CID 159903222
ethenylsilane;tetradecanoic acid
CID 158229930
ethenylsilane;tris(tetradecanoic acid)
CID 160771132
octadecanoic acid;titanium;trihydrate
CID 153488689
ethene;pentadecanoic acid
CID 158692309
CID 6335315
CID 6335315
ethene;bis(octadecanoic acid)
CID 158437449
CID 6328046
CID 6328046
bis(octanoic acid);tellane;hydrate
CID 175440468

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;prop-2-enenitrile?
The IUPAC name of octadecanoic acid;prop-2-enenitrile (CID 88776402) is octadecanoic acid;prop-2-enenitrile.
What is the SMILES notation for octadecanoic acid;prop-2-enenitrile?
The canonical SMILES for octadecanoic acid;prop-2-enenitrile is C=CC#N.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;prop-2-enenitrile?
The InChIKey is HDWAETPTNWROTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C3H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4/h2-17H2,1H3,(H,19,20);2H,1H2.
What are the key properties of octadecanoic acid;prop-2-enenitrile?
octadecanoic acid;prop-2-enenitrile has a molecular weight of 337.55 g/mol, XLogP of 7.03, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;prop-2-enenitrile is sourced from PubChem (CID 88776402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).