tetramethyl oxolane-2,2,4,4-tetracarboxylate

C12H16O9 — CID 14384280

IUPACtetramethyl oxolane-2,2,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)COC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O9/c1-17-7(13)11(8(14)18-2)5-12(21-6-11,9(15)19-3)10(16)20-4/h5-6H2,1-4H3
InChIKeyNIKVJOKYBOEHKG-UHFFFAOYSA-N
MW304.25 g/mol
LogP-1.18
Rot. Bonds4

About tetramethyl oxolane-2,2,4,4-tetracarboxylate

tetramethyl oxolane-2,2,4,4-tetracarboxylate (PubChem CID 14384280) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is tetramethyl oxolane-2,2,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl oxolane-2,2,4,4-tetracarboxylate
PubChem CID14384280
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Nametetramethyl oxolane-2,2,4,4-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)COC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C12H16O9/c1-17-7(13)11(8(14)18-2)5-12(21-6-11,9(15)19-3)10(16)20-4/h5-6H2,1-4H3
InChIKeyNIKVJOKYBOEHKG-UHFFFAOYSA-N
XLogP-1.18
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl oxolane-2,2,4,4-tetracarboxylate?
The IUPAC name of tetramethyl oxolane-2,2,4,4-tetracarboxylate (CID 14384280) is tetramethyl oxolane-2,2,4,4-tetracarboxylate.
What is the SMILES notation for tetramethyl oxolane-2,2,4,4-tetracarboxylate?
The canonical SMILES for tetramethyl oxolane-2,2,4,4-tetracarboxylate is COC(=O)C1(C(=O)OC)COC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of tetramethyl oxolane-2,2,4,4-tetracarboxylate?
The InChIKey is NIKVJOKYBOEHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O9/c1-17-7(13)11(8(14)18-2)5-12(21-6-11,9(15)19-3)10(16)20-4/h5-6H2,1-4H3.
What are the key properties of tetramethyl oxolane-2,2,4,4-tetracarboxylate?
tetramethyl oxolane-2,2,4,4-tetracarboxylate has a molecular weight of 304.25 g/mol, XLogP of -1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl oxolane-2,2,4,4-tetracarboxylate is sourced from PubChem (CID 14384280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).