(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one

C22H38N2O — CID 14062681

IUPAC(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nccn1C
InChIInChI=1S/C22H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22-23-19-20-24(22)2/h10-11,19-20H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyAIOVJFCCVQYLDG-KHPPLWFESA-N
MW346.56 g/mol
LogP6.64
Rot. Bonds16

About (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one

(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one (PubChem CID 14062681) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one
PubChem CID14062681
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nccn1C
InChIInChI=1S/C22H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22-23-19-20-24(22)2/h10-11,19-20H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyAIOVJFCCVQYLDG-KHPPLWFESA-N
XLogP6.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one (CID 14062681) is (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nccn1C.
What is the InChIKey of (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one?
The InChIKey is AIOVJFCCVQYLDG-KHPPLWFESA-N. The full InChI is InChI=1S/C22H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22-23-19-20-24(22)2/h10-11,19-20H,3-9,12-18H2,1-2H3/b11-10-.
What are the key properties of (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one?
(Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one has a molecular weight of 346.56 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-methylimidazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 14062681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).