tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate

C13H22O6 — CID 57444578

IUPACtert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate
SMILESCOC(=O)COCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-9(14)10(12(16)19-13(2,3)4)6-7-18-8-11(15)17-5/h10H,6-8H2,1-5H3
InChIKeyRNMKXRQZUJOPDV-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.11
Rot. Bonds7

About tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate

tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate (PubChem CID 57444578) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate
PubChem CID57444578
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nametert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate
SMILESCOC(=O)COCCC(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6/c1-9(14)10(12(16)19-13(2,3)4)6-7-18-8-11(15)17-5/h10H,6-8H2,1-5H3
InChIKeyRNMKXRQZUJOPDV-UHFFFAOYSA-N
XLogP1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate (CID 57444578) is tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate is COC(=O)COCCC(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate?
The InChIKey is RNMKXRQZUJOPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(14)10(12(16)19-13(2,3)4)6-7-18-8-11(15)17-5/h10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate?
tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate has a molecular weight of 274.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-3-oxobutanoate is sourced from PubChem (CID 57444578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).