4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate

C13H22O5 — CID 10015373

IUPAC4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
SMILESCCOC(=O)C(=O)C(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O5/c1-7-17-12(16)10(14)9(8(2)3)11(15)18-13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyAPNQRLATFZPXPJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.73
Rot. Bonds5

About 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate

4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate (PubChem CID 10015373) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
PubChem CID10015373
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
SMILESCCOC(=O)C(=O)C(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O5/c1-7-17-12(16)10(14)9(8(2)3)11(15)18-13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyAPNQRLATFZPXPJ-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[ethyl(propan-2-yl)amino]propanoate
CID 64689549
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate
CID 10686746
7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
CID 102565669
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 11523062
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
tert-butyl 2-(ethoxymethyl)-3,3-dimethylbutanoate
CID 139783309

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate (CID 10015373) is 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate is CCOC(=O)C(=O)C(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate?
The InChIKey is APNQRLATFZPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-7-17-12(16)10(14)9(8(2)3)11(15)18-13(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate?
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate is sourced from PubChem (CID 10015373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).