(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one

C25H37NO2 — CID 10293363

IUPAC(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyAPIPEDDJLOMNRC-KTKRTIGZSA-N
MW383.58 g/mol
LogP8.05
Rot. Bonds16

About (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one

(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one (PubChem CID 10293363) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one
PubChem CID10293363
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyAPIPEDDJLOMNRC-KTKRTIGZSA-N
XLogP8.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 58.05
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-(1,3-benzoxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one (CID 10293363) is (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1.
What is the InChIKey of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one?
The InChIKey is APIPEDDJLOMNRC-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-.
What are the key properties of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one?
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one has a molecular weight of 383.58 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 10293363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).