2,5-dimethyl-4-octyl-1,2-oxazol-3-one

C13H23NO2 — CID 10105083

IUPAC2,5-dimethyl-4-octyl-1,2-oxazol-3-one
SMILESCCCCCCCCc1c(C)on(C)c1=O
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-12-11(2)16-14(3)13(12)15/h4-10H2,1-3H3
InChIKeyQTVMIJQMDDWWTD-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.19
Rot. Bonds7

About 2,5-dimethyl-4-octyl-1,2-oxazol-3-one

2,5-dimethyl-4-octyl-1,2-oxazol-3-one (PubChem CID 10105083) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2,5-dimethyl-4-octyl-1,2-oxazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-octyl-1,2-oxazol-3-one
PubChem CID10105083
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2,5-dimethyl-4-octyl-1,2-oxazol-3-one
SMILESCCCCCCCCc1c(C)on(C)c1=O
InChIInChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-12-11(2)16-14(3)13(12)15/h4-10H2,1-3H3
InChIKeyQTVMIJQMDDWWTD-UHFFFAOYSA-N
XLogP3.19
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-octyl-1,2-oxazol-3-one?
The IUPAC name of 2,5-dimethyl-4-octyl-1,2-oxazol-3-one (CID 10105083) is 2,5-dimethyl-4-octyl-1,2-oxazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-octyl-1,2-oxazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-octyl-1,2-oxazol-3-one is CCCCCCCCc1c(C)on(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-octyl-1,2-oxazol-3-one?
The InChIKey is QTVMIJQMDDWWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-5-6-7-8-9-10-12-11(2)16-14(3)13(12)15/h4-10H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-octyl-1,2-oxazol-3-one?
2,5-dimethyl-4-octyl-1,2-oxazol-3-one has a molecular weight of 225.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-octyl-1,2-oxazol-3-one is sourced from PubChem (CID 10105083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).