ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate

C15H21NO6 — CID 57444508

IUPACethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cc(OC)no1
InChIInChI=1S/C15H21NO6/c1-4-21-14(18)8-6-5-7-11(10(2)17)15(19)12-9-13(20-3)16-22-12/h9,11H,4-8H2,1-3H3
InChIKeyHAQLHVPXMNDAOM-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.19
Rot. Bonds10

About ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate

ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate (PubChem CID 57444508) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
PubChem CID57444508
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Nameethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1cc(OC)no1
InChIInChI=1S/C15H21NO6/c1-4-21-14(18)8-6-5-7-11(10(2)17)15(19)12-9-13(20-3)16-22-12/h9,11H,4-8H2,1-3H3
InChIKeyHAQLHVPXMNDAOM-UHFFFAOYSA-N
XLogP2.19
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-Methoxy-isoxazol-5-yl)-3-oxo-pentanoic acid methyl ester
CID 46949941
1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
CID 57481322
2-Methyl-1-(3-propan-2-yloxy-1,2-oxazol-5-yl)propan-1-one
CID 58210358
1-(3-Methoxy-1,2-oxazol-5-yl)-2,2-dimethylpropan-1-one
CID 58727689
1-(3-Methoxy-1,2-oxazol-5-yl)-2-methylpropan-1-one
CID 68346965
Ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
CID 69306992
1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
CID 69308122
1-(3-Ethoxy-1,2-oxazol-5-yl)-2-methylpropan-1-one
CID 132076143
5-(4-Ethylcyclohexyl)-3-methoxy-1,2-oxazole
CID 134432288
1-(3-Methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
CID 146987722
2-(2-Methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
CID 150034285
2-Acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioic acid
CID 150407059

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The IUPAC name of ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate (CID 57444508) is ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate.
What is the SMILES notation for ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The canonical SMILES for ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate is CCOC(=O)CCCCC(C(C)=O)C(=O)c1cc(OC)no1.
What is the InChIKey of ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The InChIKey is HAQLHVPXMNDAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-4-21-14(18)8-6-5-7-11(10(2)17)15(19)12-9-13(20-3)16-22-12/h9,11H,4-8H2,1-3H3.
What are the key properties of ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate has a molecular weight of 311.33 g/mol, XLogP of 2.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate is sourced from PubChem (CID 57444508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).