(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one

C24H37N3O — CID 66717896

IUPAC(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)n1nnc2ccccc21
InChIInChI=1S/C24H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)27-23-20-18-17-19-22(23)25-26-27/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-
InChIKeyYFSYFAJGRGDWQT-KTKRTIGZSA-N
MW383.58 g/mol
LogP7.11
Rot. Bonds15

About (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one

(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one (PubChem CID 66717896) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one
PubChem CID66717896
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)n1nnc2ccccc21
InChIInChI=1S/C24H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)27-23-20-18-17-19-22(23)25-26-27/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-
InChIKeyYFSYFAJGRGDWQT-KTKRTIGZSA-N
XLogP7.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(benzotriazol-1-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one (CID 66717896) is (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)n1nnc2ccccc21.
What is the InChIKey of (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one?
The InChIKey is YFSYFAJGRGDWQT-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(28)27-23-20-18-17-19-22(23)25-26-27/h9-10,17-20H,2-8,11-16,21H2,1H3/b10-9-.
What are the key properties of (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one?
(Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one has a molecular weight of 383.58 g/mol, XLogP of 7.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(benzotriazol-1-yl)octadec-9-en-1-one is sourced from PubChem (CID 66717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).