1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate

C20H29NO8 — CID 57481322

IUPAC1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cc(OC)no1
InChIInChI=1S/C20H29NO8/c1-7-27-16(23)10-8-9-11-20(13(2)22,18(25)28-19(3,4)5)17(24)14-12-15(26-6)21-29-14/h12H,7-11H2,1-6H3
InChIKeyBMDFUDKXNNOPFE-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.91
Rot. Bonds11

About 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate

1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate (PubChem CID 57481322) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
PubChem CID57481322
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cc(OC)no1
InChIInChI=1S/C20H29NO8/c1-7-27-16(23)10-8-9-11-20(13(2)22,18(25)28-19(3,4)5)17(24)14-12-15(26-6)21-29-14/h12H,7-11H2,1-6H3
InChIKeyBMDFUDKXNNOPFE-UHFFFAOYSA-N
XLogP2.91
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate (CID 57481322) is 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate is CCOC(=O)CCCCC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cc(OC)no1.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The InChIKey is BMDFUDKXNNOPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO8/c1-7-27-16(23)10-8-9-11-20(13(2)22,18(25)28-19(3,4)5)17(24)14-12-15(26-6)21-29-14/h12H,7-11H2,1-6H3.
What are the key properties of 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate has a molecular weight of 411.45 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl 2-acetyl-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate is sourced from PubChem (CID 57481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).