triethyl 5-methylfuran-2,3,4-tricarboxylate

C14H18O7 — CID 71540450

IUPACtriethyl 5-methylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C14H18O7/c1-5-18-12(15)9-8(4)21-11(14(17)20-7-3)10(9)13(16)19-6-2/h5-7H2,1-4H3
InChIKeyWCMZJVOBWPDGRI-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.12
Rot. Bonds6

About triethyl 5-methylfuran-2,3,4-tricarboxylate

triethyl 5-methylfuran-2,3,4-tricarboxylate (PubChem CID 71540450) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is triethyl 5-methylfuran-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-methylfuran-2,3,4-tricarboxylate
PubChem CID71540450
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Nametriethyl 5-methylfuran-2,3,4-tricarboxylate
SMILESCCOC(=O)c1oc(C)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C14H18O7/c1-5-18-12(15)9-8(4)21-11(14(17)20-7-3)10(9)13(16)19-6-2/h5-7H2,1-4H3
InChIKeyWCMZJVOBWPDGRI-UHFFFAOYSA-N
XLogP2.12
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.12
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 triethyl 5-methylfuran-2,3,4-tricarboxylate?
The IUPAC name of triethyl 5-methylfuran-2,3,4-tricarboxylate (CID 71540450) is triethyl 5-methylfuran-2,3,4-tricarboxylate.
What is the SMILES notation for triethyl 5-methylfuran-2,3,4-tricarboxylate?
The canonical SMILES for triethyl 5-methylfuran-2,3,4-tricarboxylate is CCOC(=O)c1oc(C)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of triethyl 5-methylfuran-2,3,4-tricarboxylate?
The InChIKey is WCMZJVOBWPDGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-5-18-12(15)9-8(4)21-11(14(17)20-7-3)10(9)13(16)19-6-2/h5-7H2,1-4H3.
What are the key properties of triethyl 5-methylfuran-2,3,4-tricarboxylate?
triethyl 5-methylfuran-2,3,4-tricarboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-methylfuran-2,3,4-tricarboxylate is sourced from PubChem (CID 71540450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).