3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one

C21H37NO3 — CID 22163712

IUPAC3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CCOC1=O
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-18-19-25-21(22)24/h9-10H,2-8,11-19H2,1H3/b10-9+
InChIKeyXAKQMQOHFQRJIA-MDZDMXLPSA-N
MW351.53 g/mol
LogP6.00
Rot. Bonds15

About 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one

3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one (PubChem CID 22163712) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one
PubChem CID22163712
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CCOC1=O
InChIInChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-18-19-25-21(22)24/h9-10H,2-8,11-19H2,1H3/b10-9+
InChIKeyXAKQMQOHFQRJIA-MDZDMXLPSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.00
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 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one (CID 22163712) is 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one is CCCCCCCC/C=C/CCCCCCCC(=O)N1CCOC1=O.
What is the InChIKey of 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is XAKQMQOHFQRJIA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-18-19-25-21(22)24/h9-10H,2-8,11-19H2,1H3/b10-9+.
What are the key properties of 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one?
3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 351.53 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-9-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22163712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).