ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate

C16H23NO7 — CID 69306992

IUPACethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(=O)COC)C(=O)c1cc(OC)no1
InChIInChI=1S/C16H23NO7/c1-4-23-15(19)8-6-5-7-11(12(18)10-21-2)16(20)13-9-14(22-3)17-24-13/h9,11H,4-8,10H2,1-3H3
InChIKeyVGKMIBKQFAWDJC-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.82
Rot. Bonds12

About ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate

ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate (PubChem CID 69306992) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
PubChem CID69306992
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Nameethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(=O)COC)C(=O)c1cc(OC)no1
InChIInChI=1S/C16H23NO7/c1-4-23-15(19)8-6-5-7-11(12(18)10-21-2)16(20)13-9-14(22-3)17-24-13/h9,11H,4-8,10H2,1-3H3
InChIKeyVGKMIBKQFAWDJC-UHFFFAOYSA-N
XLogP1.82
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The IUPAC name of ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate (CID 69306992) is ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate.
What is the SMILES notation for ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The canonical SMILES for ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate is CCOC(=O)CCCCC(C(=O)COC)C(=O)c1cc(OC)no1.
What is the InChIKey of ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
The InChIKey is VGKMIBKQFAWDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-4-23-15(19)8-6-5-7-11(12(18)10-21-2)16(20)13-9-14(22-3)17-24-13/h9,11H,4-8,10H2,1-3H3.
What are the key properties of ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate?
ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate has a molecular weight of 341.36 g/mol, XLogP of 1.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-6-(3-methoxy-1,2-oxazole-5-carbonyl)-7-oxooctanoate is sourced from PubChem (CID 69306992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).