4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate

C13H18O6 — CID 122487311

IUPAC4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1
InChIInChI=1S/C13H18O6/c1-13(2,3)19-12(16)7-6-10(14)17-8-9-4-5-11(15)18-9/h6-7,9H,4-5,8H2,1-3H3/b7-6+
InChIKeyFKZPJZBKBJLCFZ-VOTSOKGWSA-N
MW270.28 g/mol
LogP1.13
Rot. Bonds4

About 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate (PubChem CID 122487311) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
PubChem CID122487311
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1
InChIInChI=1S/C13H18O6/c1-13(2,3)19-12(16)7-6-10(14)17-8-9-4-5-11(15)18-9/h6-7,9H,4-5,8H2,1-3H3/b7-6+
InChIKeyFKZPJZBKBJLCFZ-VOTSOKGWSA-N
XLogP1.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate (CID 122487311) is 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OCC1CCC(=O)O1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate?
The InChIKey is FKZPJZBKBJLCFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2,3)19-12(16)7-6-10(14)17-8-9-4-5-11(15)18-9/h6-7,9H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate has a molecular weight of 270.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(5-oxooxolan-2-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122487311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).