[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate

C25H43NO2 — CID 6325128

IUPAC[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
SMILESCCCCCC=CCCCCCCCCCCCCC(=O)OC/C(C)=C\C#N
InChIInChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21-
InChIKeyGHNBRNPKCNRJOJ-JTJFGZBWSA-N
MW389.62 g/mol
LogP7.82
Rot. Bonds19

About [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate

[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate (PubChem CID 6325128) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
PubChem CID6325128
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
SMILESCCCCCC=CCCCCCCCCCCCCC(=O)OC/C(C)=C\C#N
InChIInChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21-
InChIKeyGHNBRNPKCNRJOJ-JTJFGZBWSA-N
XLogP7.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
CID 131841370
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate?
The IUPAC name of [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate (CID 6325128) is [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate.
What is the SMILES notation for [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate?
The canonical SMILES for [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate is CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(C)=C\C#N.
What is the InChIKey of [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate?
The InChIKey is GHNBRNPKCNRJOJ-JTJFGZBWSA-N. The full InChI is InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21-.
What are the key properties of [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate?
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate has a molecular weight of 389.62 g/mol, XLogP of 7.82, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate is sourced from PubChem (CID 6325128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).