4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate

C10H12O6 — CID 90690513

IUPAC4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCOC(=O)C=C(C)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C10H12O6/c1-6(5-8(12)14-2)10(13)16-9-4-3-7(11)15-9/h5,9H,3-4H2,1-2H3
InChIKeyZCBSATWPLDZWNL-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.31
Rot. Bonds3

About 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate

4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (PubChem CID 90690513) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
PubChem CID90690513
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCOC(=O)C=C(C)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C10H12O6/c1-6(5-8(12)14-2)10(13)16-9-4-3-7(11)15-9/h5,9H,3-4H2,1-2H3
InChIKeyZCBSATWPLDZWNL-UHFFFAOYSA-N
XLogP0.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The IUPAC name of 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (CID 90690513) is 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The canonical SMILES for 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is COC(=O)C=C(C)C(=O)OC1CCC(=O)O1.
What is the InChIKey of 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The InChIKey is ZCBSATWPLDZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-6(5-8(12)14-2)10(13)16-9-4-3-7(11)15-9/h5,9H,3-4H2,1-2H3.
What are the key properties of 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate has a molecular weight of 228.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is sourced from PubChem (CID 90690513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).