tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate

C13H20O6 — CID 18652091

IUPACtert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C13H20O6/c1-12(2,3)18-10(15)7-8(14)6-9-11(16)19-13(4,5)17-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyLVJLQUWBKKCTFV-VIFPVBQESA-N
MW272.30 g/mol
LogP1.36
Rot. Bonds4

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

tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate (PubChem CID 18652091) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
PubChem CID18652091
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nametert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C13H20O6/c1-12(2,3)18-10(15)7-8(14)6-9-11(16)19-13(4,5)17-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyLVJLQUWBKKCTFV-VIFPVBQESA-N
XLogP1.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.36
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-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate?
The IUPAC name of tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate (CID 18652091) is tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)C[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate?
The InChIKey is LVJLQUWBKKCTFV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2,3)18-10(15)7-8(14)6-9-11(16)19-13(4,5)17-9/h9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate?
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate is sourced from PubChem (CID 18652091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).