1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate

C21H34N2O2 — CID 170689654

IUPAC1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ncc[nH]1
InChIInChI=1S/C21H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-21-22-18-19-23-21/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,22,23)/b7-6-,10-9-
InChIKeySGVMCVJFNZZAHZ-HZJYTTRNSA-N
MW346.52 g/mol
LogP6.13
Rot. Bonds15

About 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate

1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170689654) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170689654
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ncc[nH]1
InChIInChI=1S/C21H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-21-22-18-19-23-21/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,22,23)/b7-6-,10-9-
InChIKeySGVMCVJFNZZAHZ-HZJYTTRNSA-N
XLogP6.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 56.13
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

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
propyl icosa-8,11,14-trienoate
CID 54202296
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate (CID 170689654) is 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ncc[nH]1.
What is the InChIKey of 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is SGVMCVJFNZZAHZ-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-21-22-18-19-23-21/h6-7,9-10,18-19H,2-5,8,11-17H2,1H3,(H,22,23)/b7-6-,10-9-.
What are the key properties of 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate?
1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 346.52 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-2-yl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170689654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).