methyl 2-ethyl-5-formylfuran-3-carboxylate

C9H10O4 — CID 112756388

IUPACmethyl 2-ethyl-5-formylfuran-3-carboxylate
SMILESCCc1oc(C=O)cc1C(=O)OC
InChIInChI=1S/C9H10O4/c1-3-8-7(9(11)12-2)4-6(5-10)13-8/h4-5H,3H2,1-2H3
InChIKeyNTXFVWCFCFFESZ-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-ethyl-5-formylfuran-3-carboxylate

methyl 2-ethyl-5-formylfuran-3-carboxylate (PubChem CID 112756388) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2-ethyl-5-formylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-formylfuran-3-carboxylate
PubChem CID112756388
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-ethyl-5-formylfuran-3-carboxylate
SMILESCCc1oc(C=O)cc1C(=O)OC
InChIInChI=1S/C9H10O4/c1-3-8-7(9(11)12-2)4-6(5-10)13-8/h4-5H,3H2,1-2H3
InChIKeyNTXFVWCFCFFESZ-UHFFFAOYSA-N
XLogP1.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-formylfuran-3-carboxylate?
The IUPAC name of methyl 2-ethyl-5-formylfuran-3-carboxylate (CID 112756388) is methyl 2-ethyl-5-formylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-formylfuran-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-formylfuran-3-carboxylate is CCc1oc(C=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-formylfuran-3-carboxylate?
The InChIKey is NTXFVWCFCFFESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-8-7(9(11)12-2)4-6(5-10)13-8/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-5-formylfuran-3-carboxylate?
methyl 2-ethyl-5-formylfuran-3-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-formylfuran-3-carboxylate is sourced from PubChem (CID 112756388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).