1-(1H-imidazol-5-yl)octadec-9-en-1-one

C21H36N2O — CID 54081693

IUPAC1-(1H-imidazol-5-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1cnc[nH]1
InChIInChI=1S/C21H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-18-22-19-23-20/h9-10,18-19H,2-8,11-17H2,1H3,(H,22,23)
InChIKeyMNOOYJKXSQWWOD-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.63
Rot. Bonds16

About 1-(1H-imidazol-5-yl)octadec-9-en-1-one

1-(1H-imidazol-5-yl)octadec-9-en-1-one (PubChem CID 54081693) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)octadec-9-en-1-one
PubChem CID54081693
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name1-(1H-imidazol-5-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1cnc[nH]1
InChIInChI=1S/C21H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-18-22-19-23-20/h9-10,18-19H,2-8,11-17H2,1H3,(H,22,23)
InChIKeyMNOOYJKXSQWWOD-UHFFFAOYSA-N
XLogP6.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5-carboxamide;(Z)-octadec-9-enoic acid
CID 12800174
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
CID 171117223
(8S)-1-(1H-imidazol-5-yl)-8-methyldecan-1-one
CID 169492699
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]tetradec-9-enamide
CID 171117216
1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
CID 89326565
cadmium;bis((E)-octadec-9-enoic acid)
CID 156767873
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)octadec-9-en-1-one?
The IUPAC name of 1-(1H-imidazol-5-yl)octadec-9-en-1-one (CID 54081693) is 1-(1H-imidazol-5-yl)octadec-9-en-1-one.
What is the SMILES notation for 1-(1H-imidazol-5-yl)octadec-9-en-1-one?
The canonical SMILES for 1-(1H-imidazol-5-yl)octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)c1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-yl)octadec-9-en-1-one?
The InChIKey is MNOOYJKXSQWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)20-18-22-19-23-20/h9-10,18-19H,2-8,11-17H2,1H3,(H,22,23).
What are the key properties of 1-(1H-imidazol-5-yl)octadec-9-en-1-one?
1-(1H-imidazol-5-yl)octadec-9-en-1-one has a molecular weight of 332.53 g/mol, XLogP of 6.63, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)octadec-9-en-1-one is sourced from PubChem (CID 54081693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).