2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate

C12H14O7 — CID 11807749

IUPAC2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(C)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C12H14O7/c1-5-18-12(15)9-8(11(14)17-4)7(6(2)19-9)10(13)16-3/h5H2,1-4H3
InChIKeyWRJGQANUKGXATD-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.34
Rot. Bonds4

About 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate (PubChem CID 11807749) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate
PubChem CID11807749
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(C)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C12H14O7/c1-5-18-12(15)9-8(11(14)17-4)7(6(2)19-9)10(13)16-3/h5H2,1-4H3
InChIKeyWRJGQANUKGXATD-UHFFFAOYSA-N
XLogP1.34
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate (CID 11807749) is 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate is CCOC(=O)c1oc(C)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate?
The InChIKey is WRJGQANUKGXATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-5-18-12(15)9-8(11(14)17-4)7(6(2)19-9)10(13)16-3/h5H2,1-4H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate has a molecular weight of 270.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 5-methylfuran-2,3,4-tricarboxylate is sourced from PubChem (CID 11807749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).