4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid

C25H48N2O2 — CID 175010833

IUPAC4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid
SMILESC1=NCCN1.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2.C3H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-5-3-4-1/h9-10H,2-8,11-21H2,1H3,(H,23,24);3H,1-2H2,(H,4,5)/b10-9-;
InChIKeyDWBKTIMCDAAMBU-KVVVOXFISA-N
MW408.67 g/mol
LogP7.29
Rot. Bonds19

About 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid

4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid (PubChem CID 175010833) has the molecular formula C25H48N2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid
PubChem CID175010833
Molecular FormulaC25H48N2O2
Molecular Weight408.67 g/mol
Exact Mass408.37
IUPAC Name4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid
SMILESC1=NCCN1.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2.C3H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-5-3-4-1/h9-10H,2-8,11-21H2,1H3,(H,23,24);3H,1-2H2,(H,4,5)/b10-9-;
InChIKeyDWBKTIMCDAAMBU-KVVVOXFISA-N
XLogP7.29
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4,5-dihydro-1H-imidazole;(9Z,12Z)-octadeca-9,12-dienoic acid;phosphoric acid
CID 175597588
4,5-dihydro-1H-imidazole;(Z)-octadec-9-enamide
CID 174834735
chromium;(Z)-octadec-9-enoic acid
CID 87072863
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid?
The IUPAC name of 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid (CID 175010833) is 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid.
What is the SMILES notation for 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid?
The canonical SMILES for 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid is C1=NCCN1.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.
What is the InChIKey of 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid?
The InChIKey is DWBKTIMCDAAMBU-KVVVOXFISA-N. The full InChI is InChI=1S/C22H42O2.C3H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-5-3-4-1/h9-10H,2-8,11-21H2,1H3,(H,23,24);3H,1-2H2,(H,4,5)/b10-9-;.
What are the key properties of 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid?
4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid has a molecular weight of 408.67 g/mol, XLogP of 7.29, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole;(Z)-docos-13-enoic acid is sourced from PubChem (CID 175010833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).