tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate

C15H24O6 — CID 142508499

IUPACtert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C15H24O6/c1-5-19-13(17)8-11(16)10-6-7-12(20-9-10)14(18)21-15(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyJBHDYXMNTYVXPY-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate

tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate (PubChem CID 142508499) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate
PubChem CID142508499
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C15H24O6/c1-5-19-13(17)8-11(16)10-6-7-12(20-9-10)14(18)21-15(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyJBHDYXMNTYVXPY-UHFFFAOYSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate (CID 142508499) is tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate is CCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)OC1.
What is the InChIKey of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate?
The InChIKey is JBHDYXMNTYVXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-19-13(17)8-11(16)10-6-7-12(20-9-10)14(18)21-15(2,3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate?
tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)oxane-2-carboxylate is sourced from PubChem (CID 142508499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).