(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one

C25H38N2O — CID 68856433

IUPAC(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)25-26-22-19-17-18-20-23(22)27-25/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)/b10-9-
InChIKeyVKPDHLJPWCXWCW-KTKRTIGZSA-N
MW382.59 g/mol
LogP7.78
Rot. Bonds16

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

(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one (PubChem CID 68856433) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one
PubChem CID68856433
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)25-26-22-19-17-18-20-23(22)27-25/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)/b10-9-
InChIKeyVKPDHLJPWCXWCW-KTKRTIGZSA-N
XLogP7.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.78
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one (CID 68856433) is (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one?
The InChIKey is VKPDHLJPWCXWCW-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)25-26-22-19-17-18-20-23(22)27-25/h9-10,17-20H,2-8,11-16,21H2,1H3,(H,26,27)/b10-9-.
What are the key properties of (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one?
(Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one has a molecular weight of 382.59 g/mol, XLogP of 7.78, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1H-benzimidazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 68856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).