(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one

C27H39NO2 — CID 11154099

IUPAC(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(29)27-28-23-26(30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-
InChIKeyJBJNKCWDUQMEEA-KTKRTIGZSA-N
MW409.61 g/mol
LogP8.56
Rot. Bonds17

About (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one

(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one (PubChem CID 11154099) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
PubChem CID11154099
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(29)27-28-23-26(30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-
InChIKeyJBJNKCWDUQMEEA-KTKRTIGZSA-N
XLogP8.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 58.56
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-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one (CID 11154099) is (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccc2)o1.
What is the InChIKey of (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The InChIKey is JBJNKCWDUQMEEA-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(29)27-28-23-26(30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-.
What are the key properties of (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
(Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one has a molecular weight of 409.61 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 11154099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).