[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate

C27H47NO2 — CID 131841370

IUPAC[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C(C)=C/C#N
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+
InChIKeyVDCUACHNFGRUAY-IHPRXBPMSA-N
MW417.68 g/mol
LogP8.60
Rot. Bonds21

About [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate

[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate (PubChem CID 131841370) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
PubChem CID131841370
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C(C)=C/C#N
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+
InChIKeyVDCUACHNFGRUAY-IHPRXBPMSA-N
XLogP8.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.60
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

[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
CID 6325128
(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 [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate?
The IUPAC name of [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate (CID 131841370) is [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate.
What is the SMILES notation for [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate?
The canonical SMILES for [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C(C)=C/C#N.
What is the InChIKey of [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate?
The InChIKey is VDCUACHNFGRUAY-IHPRXBPMSA-N. The full InChI is InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h10-11,23H,3-9,12-22,25H2,1-2H3/b11-10-,26-23+.
What are the key properties of [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate?
[(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate has a molecular weight of 417.68 g/mol, XLogP of 8.60, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-cyano-2-methylprop-2-enyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131841370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).