(Z)-12-imidazol-1-yloctadec-9-enoic acid

C21H36N2O2 — CID 53364394

IUPAC(Z)-12-imidazol-1-yloctadec-9-enoic acid
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H36N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h9,12,17-20H,2-8,10-11,13-16H2,1H3,(H,24,25)/b12-9-
InChIKeyJGHVNUVXNMNVMK-XFXZXTDPSA-N
MW348.53 g/mol
LogP6.16
Rot. Bonds16

About (Z)-12-imidazol-1-yloctadec-9-enoic acid

(Z)-12-imidazol-1-yloctadec-9-enoic acid (PubChem CID 53364394) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (Z)-12-imidazol-1-yloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-12-imidazol-1-yloctadec-9-enoic acid
PubChem CID53364394
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(Z)-12-imidazol-1-yloctadec-9-enoic acid
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H36N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h9,12,17-20H,2-8,10-11,13-16H2,1H3,(H,24,25)/b12-9-
InChIKeyJGHVNUVXNMNVMK-XFXZXTDPSA-N
XLogP6.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
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

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
1-(7-Carboxy-7-octenyl)imidazole hydrochloride
CID 12870472
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
(Z)-8-imidazol-1-yloct-6-enoic acid;hydrochloride
CID 12870502
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318
7-(2-Methylimidazol-1-yl)heptanoic acid;hydrochloride
CID 12870528
12-(1-Methylimidazol-2-yl)dodecanoic acid
CID 454102
7-(1-Imidazolyl)heptanoic acid
CID 173117
12-(1H-Imidazol-1-yl)octadecanoic acid
CID 53364399

Frequently Asked Questions

What is the IUPAC name of (Z)-12-imidazol-1-yloctadec-9-enoic acid?
The IUPAC name of (Z)-12-imidazol-1-yloctadec-9-enoic acid (CID 53364394) is (Z)-12-imidazol-1-yloctadec-9-enoic acid.
What is the SMILES notation for (Z)-12-imidazol-1-yloctadec-9-enoic acid?
The canonical SMILES for (Z)-12-imidazol-1-yloctadec-9-enoic acid is CCCCCCC(C/C=C\CCCCCCCC(=O)O)n1ccnc1.
What is the InChIKey of (Z)-12-imidazol-1-yloctadec-9-enoic acid?
The InChIKey is JGHVNUVXNMNVMK-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h9,12,17-20H,2-8,10-11,13-16H2,1H3,(H,24,25)/b12-9-.
What are the key properties of (Z)-12-imidazol-1-yloctadec-9-enoic acid?
(Z)-12-imidazol-1-yloctadec-9-enoic acid has a molecular weight of 348.53 g/mol, XLogP of 6.16, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-imidazol-1-yloctadec-9-enoic acid is sourced from PubChem (CID 53364394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).