3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one

C21H36INO3 — CID 70361356

IUPAC3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCC=CCCCCCCC(I)C(=O)N1CCOC1=O
InChIInChI=1S/C21H36INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(24)23-17-18-26-21(23)25/h9-10,19H,2-8,11-18H2,1H3
InChIKeyGBKBAXNAVHDJTL-UHFFFAOYSA-N
MW477.43 g/mol
LogP6.42
Rot. Bonds15

About 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one

3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one (PubChem CID 70361356) has the molecular formula C21H36INO3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one
PubChem CID70361356
Molecular FormulaC21H36INO3
Molecular Weight477.43 g/mol
Exact Mass477.17
IUPAC Name3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one
SMILESCCCCCCCCC=CCCCCCCC(I)C(=O)N1CCOC1=O
InChIInChI=1S/C21H36INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(24)23-17-18-26-21(23)25/h9-10,19H,2-8,11-18H2,1H3
InChIKeyGBKBAXNAVHDJTL-UHFFFAOYSA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one (CID 70361356) is 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one is CCCCCCCCC=CCCCCCCC(I)C(=O)N1CCOC1=O.
What is the InChIKey of 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one?
The InChIKey is GBKBAXNAVHDJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36INO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(24)23-17-18-26-21(23)25/h9-10,19H,2-8,11-18H2,1H3.
What are the key properties of 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one?
3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one has a molecular weight of 477.43 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodooctadec-9-enoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 70361356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).