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

C13H16O7 — CID 90838654

IUPAC4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCC(=CC(=O)OC1CCCO1)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C13H16O7/c1-8(7-10(15)19-11-3-2-6-17-11)13(16)20-12-5-4-9(14)18-12/h7,11-12H,2-6H2,1H3
InChIKeyZWYOMAWZECRUIC-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.82
Rot. Bonds4

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

4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (PubChem CID 90838654) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
PubChem CID90838654
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCC(=CC(=O)OC1CCCO1)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C13H16O7/c1-8(7-10(15)19-11-3-2-6-17-11)13(16)20-12-5-4-9(14)18-12/h7,11-12H,2-6H2,1H3
InChIKeyZWYOMAWZECRUIC-UHFFFAOYSA-N
XLogP0.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The IUPAC name of 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (CID 90838654) is 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is CC(=CC(=O)OC1CCCO1)C(=O)OC1CCC(=O)O1.
What is the InChIKey of 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The InChIKey is ZWYOMAWZECRUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-8(7-10(15)19-11-3-2-6-17-11)13(16)20-12-5-4-9(14)18-12/h7,11-12H,2-6H2,1H3.
What are the key properties of 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate has a molecular weight of 284.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(oxolan-2-yl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is sourced from PubChem (CID 90838654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).