ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane

C12H25NO4 — CID 90956268

IUPACethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane
SMILESCC.CCc1nc(C)c(C)o1.COCCOO
InChIInChI=1S/C7H11NO.C3H8O3.C2H6/c1-4-7-8-5(2)6(3)9-7;1-5-2-3-6-4;1-2/h4H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyJBPPKGDHYDFNIQ-UHFFFAOYSA-N
MW247.33 g/mol
LogP3.00
Rot. Bonds4

About ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane

ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane (PubChem CID 90956268) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane.

Molecular Properties

Compound Nameethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane
PubChem CID90956268
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nameethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane
SMILESCC.CCc1nc(C)c(C)o1.COCCOO
InChIInChI=1S/C7H11NO.C3H8O3.C2H6/c1-4-7-8-5(2)6(3)9-7;1-5-2-3-6-4;1-2/h4H2,1-3H3;4H,2-3H2,1H3;1-2H3
InChIKeyJBPPKGDHYDFNIQ-UHFFFAOYSA-N
XLogP3.00
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane with MolForge

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Related Compounds

ethyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)acetate
CID 164562691
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 106372748
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-methoxypropanoic acid
CID 106373630
2-[carboxymethyl-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]amino]acetic acid
CID 63646307
2-(iodomethyl)-4,5-dimethyl-1,3-oxazole
CID 64788348
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 82594349
ethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-oxoacetate
CID 106375940
methyl 5-amino-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 106376263
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid
CID 61009381
1-amino-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 114181159
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115609373
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropanecarboxamide
CID 103623190

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane?
The IUPAC name of ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane (CID 90956268) is ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane.
What is the SMILES notation for ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane?
The canonical SMILES for ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane is CC.CCc1nc(C)c(C)o1.COCCOO.
What is the InChIKey of ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane?
The InChIKey is JBPPKGDHYDFNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C3H8O3.C2H6/c1-4-7-8-5(2)6(3)9-7;1-5-2-3-6-4;1-2/h4H2,1-3H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane?
ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane has a molecular weight of 247.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4,5-dimethyl-1,3-oxazole;1-hydroperoxy-2-methoxyethane is sourced from PubChem (CID 90956268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).