propanoyl 4-methylfuran-2-carboxylate

C9H10O4 — CID 90883051

IUPACpropanoyl 4-methylfuran-2-carboxylate
SMILESCCC(=O)OC(=O)c1cc(C)co1
InChIInChI=1S/C9H10O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h4-5H,3H2,1-2H3
InChIKeyUEAJGDIKEBRIAD-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.68
Rot. Bonds2

About propanoyl 4-methylfuran-2-carboxylate

propanoyl 4-methylfuran-2-carboxylate (PubChem CID 90883051) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is propanoyl 4-methylfuran-2-carboxylate.

Molecular Properties

Compound Namepropanoyl 4-methylfuran-2-carboxylate
PubChem CID90883051
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namepropanoyl 4-methylfuran-2-carboxylate
SMILESCCC(=O)OC(=O)c1cc(C)co1
InChIInChI=1S/C9H10O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h4-5H,3H2,1-2H3
InChIKeyUEAJGDIKEBRIAD-UHFFFAOYSA-N
XLogP1.68
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanoyl 4-methylfuran-2-carboxylate?
The IUPAC name of propanoyl 4-methylfuran-2-carboxylate (CID 90883051) is propanoyl 4-methylfuran-2-carboxylate.
What is the SMILES notation for propanoyl 4-methylfuran-2-carboxylate?
The canonical SMILES for propanoyl 4-methylfuran-2-carboxylate is CCC(=O)OC(=O)c1cc(C)co1.
What is the InChIKey of propanoyl 4-methylfuran-2-carboxylate?
The InChIKey is UEAJGDIKEBRIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h4-5H,3H2,1-2H3.
What are the key properties of propanoyl 4-methylfuran-2-carboxylate?
propanoyl 4-methylfuran-2-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 4-methylfuran-2-carboxylate is sourced from PubChem (CID 90883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).