imidazol-1-yl (Z)-octadec-9-enoate

C21H36N2O2 — CID 141294503

IUPACimidazol-1-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)On1ccnc1
InChIInChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-23-19-18-22-20-23/h9-10,18-20H,2-8,11-17H2,1H3/b10-9-
InChIKeyNYUMJPNTGPGEPB-KTKRTIGZSA-N
MW348.53 g/mol
LogP5.88
Rot. Bonds16

About imidazol-1-yl (Z)-octadec-9-enoate

imidazol-1-yl (Z)-octadec-9-enoate (PubChem CID 141294503) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is imidazol-1-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameimidazol-1-yl (Z)-octadec-9-enoate
PubChem CID141294503
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Nameimidazol-1-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)On1ccnc1
InChIInChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-23-19-18-22-20-23/h9-10,18-20H,2-8,11-17H2,1H3/b10-9-
InChIKeyNYUMJPNTGPGEPB-KTKRTIGZSA-N
XLogP5.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl hexanoate;iron
CID 175419360
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
pyrrol-1-yl hexadecanoate
CID 174900784
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl (Z)-octadec-9-enoate?
The IUPAC name of imidazol-1-yl (Z)-octadec-9-enoate (CID 141294503) is imidazol-1-yl (Z)-octadec-9-enoate.
What is the SMILES notation for imidazol-1-yl (Z)-octadec-9-enoate?
The canonical SMILES for imidazol-1-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl (Z)-octadec-9-enoate?
The InChIKey is NYUMJPNTGPGEPB-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-23-19-18-22-20-23/h9-10,18-20H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of imidazol-1-yl (Z)-octadec-9-enoate?
imidazol-1-yl (Z)-octadec-9-enoate has a molecular weight of 348.53 g/mol, XLogP of 5.88, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 141294503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).