5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one

C25H47NO2 — CID 158817449

IUPAC5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)C1OC=NC1=O
InChIInChI=1S/C25H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(5-2,6-3)23-24(27)26-22-28-23/h22-23H,4-21H2,1-3H3
InChIKeyQHFGRUADCFBPLZ-UHFFFAOYSA-N
MW393.66 g/mol
LogP8.01
Rot. Bonds19

About 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one

5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one (PubChem CID 158817449) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
PubChem CID158817449
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
SMILESCCCCCCCCCCCCCCCCCC(CC)(CC)C1OC=NC1=O
InChIInChI=1S/C25H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(5-2,6-3)23-24(27)26-22-28-23/h22-23H,4-21H2,1-3H3
InChIKeyQHFGRUADCFBPLZ-UHFFFAOYSA-N
XLogP8.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 138558685
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CID 138558555
1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
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2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one
CID 11160987
4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one
CID 20542474
4-(2-aminotetradecan-2-yl)-2-hydroxy-2H-furan-5-one;N-methylmethanamine
CID 67938981
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
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CID 19690418

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one?
The IUPAC name of 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one (CID 158817449) is 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one.
What is the SMILES notation for 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one?
The canonical SMILES for 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one is CCCCCCCCCCCCCCCCCC(CC)(CC)C1OC=NC1=O.
What is the InChIKey of 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one?
The InChIKey is QHFGRUADCFBPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(5-2,6-3)23-24(27)26-22-28-23/h22-23H,4-21H2,1-3H3.
What are the key properties of 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one?
5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one has a molecular weight of 393.66 g/mol, XLogP of 8.01, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one is sourced from PubChem (CID 158817449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).