3-octadec-9-enoyl-1,3-oxazolidin-2-one

C21H37NO3 — CID 54459224

IUPAC3-octadec-9-enoyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIKeyXAKQMQOHFQRJIA-UHFFFAOYSA-N
MW351.53 g/mol
LogP6.00
Rot. Bonds15

About 3-octadec-9-enoyl-1,3-oxazolidin-2-one

3-octadec-9-enoyl-1,3-oxazolidin-2-one (PubChem CID 54459224) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-octadec-9-enoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-octadec-9-enoyl-1,3-oxazolidin-2-one
PubChem CID54459224
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name3-octadec-9-enoyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIKeyXAKQMQOHFQRJIA-UHFFFAOYSA-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-octadec-9-enoyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-octadec-9-enoyl-1,3-oxazolidin-2-one (CID 54459224) is 3-octadec-9-enoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-octadec-9-enoyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-octadec-9-enoyl-1,3-oxazolidin-2-one is CCCCCCCCC=CCCCCCCCC(=O)N1CCOC1=O.
What is the InChIKey of 3-octadec-9-enoyl-1,3-oxazolidin-2-one?
The InChIKey is XAKQMQOHFQRJIA-UHFFFAOYSA-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.
What are the key properties of 3-octadec-9-enoyl-1,3-oxazolidin-2-one?
3-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-octadec-9-enoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 54459224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).