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

C13H18O7 — CID 91533899

IUPAC4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCCOC(C)OC(=O)C=C(C)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C13H18O7/c1-4-17-9(3)18-11(15)7-8(2)13(16)20-12-6-5-10(14)19-12/h7,9,12H,4-6H2,1-3H3
InChIKeyKCTRZNBYCWNXHS-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.06
Rot. Bonds6

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

4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (PubChem CID 91533899) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
PubChem CID91533899
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
SMILESCCOC(C)OC(=O)C=C(C)C(=O)OC1CCC(=O)O1
InChIInChI=1S/C13H18O7/c1-4-17-9(3)18-11(15)7-8(2)13(16)20-12-6-5-10(14)19-12/h7,9,12H,4-6H2,1-3H3
InChIKeyKCTRZNBYCWNXHS-UHFFFAOYSA-N
XLogP1.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The IUPAC name of 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate (CID 91533899) is 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is CCOC(C)OC(=O)C=C(C)C(=O)OC1CCC(=O)O1.
What is the InChIKey of 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
The InChIKey is KCTRZNBYCWNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-17-9(3)18-11(15)7-8(2)13(16)20-12-6-5-10(14)19-12/h7,9,12H,4-6H2,1-3H3.
What are the key properties of 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate?
4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate has a molecular weight of 286.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate is sourced from PubChem (CID 91533899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).