[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate

C22H38N2O3 — CID 154636012

IUPAC[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)N1C=NCC1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)24-19-18-23-20-24/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyFVTBYNZENLQWPD-KTKRTIGZSA-N
MW378.56 g/mol
LogP6.03
Rot. Bonds15

About [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate

[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate (PubChem CID 154636012) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate
PubChem CID154636012
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)N1C=NCC1
InChIInChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)24-19-18-23-20-24/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyFVTBYNZENLQWPD-KTKRTIGZSA-N
XLogP6.03
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
CID 70617412
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
acetyl (Z)-octadec-9-enoate
CID 11174744

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate (CID 154636012) is [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)N1C=NCC1.
What is the InChIKey of [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate?
The InChIKey is FVTBYNZENLQWPD-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)27-22(26)24-19-18-23-20-24/h9-10,20H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate?
[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate has a molecular weight of 378.56 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 154636012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).