tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

C15H24O6 — CID 19761824

IUPACtert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C15H24O6/c1-14(2,3)13-19-10(12(18)20-13)7-9(16)8-11(17)21-15(4,5)6/h10,13H,7-8H2,1-6H3
InChIKeyJIYMFBCTFMAWAS-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (PubChem CID 19761824) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
PubChem CID19761824
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1OC(C(C)(C)C)OC1=O
InChIInChI=1S/C15H24O6/c1-14(2,3)13-19-10(12(18)20-13)7-9(16)8-11(17)21-15(4,5)6/h10,13H,7-8H2,1-6H3
InChIKeyJIYMFBCTFMAWAS-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.99
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 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (CID 19761824) is tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)CC1OC(C(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The InChIKey is JIYMFBCTFMAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-14(2,3)13-19-10(12(18)20-13)7-9(16)8-11(17)21-15(4,5)6/h10,13H,7-8H2,1-6H3.
What are the key properties of tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate has a molecular weight of 300.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-tert-butyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is sourced from PubChem (CID 19761824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).