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

C13H22O5 — CID 15099848

IUPACtert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9(14)6-10-8-16-13(4,5)17-10/h10H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyURKOLLAOFZXZTD-JTQLQIEISA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds4

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

tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate (PubChem CID 15099848) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
PubChem CID15099848
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9(14)6-10-8-16-13(4,5)17-10/h10H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyURKOLLAOFZXZTD-JTQLQIEISA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1,3-dioxolan-4-yl]-3-oxobutanoate?
The IUPAC name of tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate (CID 15099848) is tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
The InChIKey is URKOLLAOFZXZTD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9(14)6-10-8-16-13(4,5)17-10/h10H,6-8H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate?
tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutanoate is sourced from PubChem (CID 15099848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).