prop-2-enoyl 4-methylfuran-2-carboxylate

C9H8O4 — CID 175177546

IUPACprop-2-enoyl 4-methylfuran-2-carboxylate
SMILESC=CC(=O)OC(=O)c1cc(C)co1
InChIInChI=1S/C9H8O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h3-5H,1H2,2H3
InChIKeyJQODDYSGEPQXMQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.46
Rot. Bonds2

About prop-2-enoyl 4-methylfuran-2-carboxylate

prop-2-enoyl 4-methylfuran-2-carboxylate (PubChem CID 175177546) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is prop-2-enoyl 4-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enoyl 4-methylfuran-2-carboxylate
PubChem CID175177546
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Nameprop-2-enoyl 4-methylfuran-2-carboxylate
SMILESC=CC(=O)OC(=O)c1cc(C)co1
InChIInChI=1S/C9H8O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h3-5H,1H2,2H3
InChIKeyJQODDYSGEPQXMQ-UHFFFAOYSA-N
XLogP1.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 4-methylfuran-2-carboxylate?
The IUPAC name of prop-2-enoyl 4-methylfuran-2-carboxylate (CID 175177546) is prop-2-enoyl 4-methylfuran-2-carboxylate.
What is the SMILES notation for prop-2-enoyl 4-methylfuran-2-carboxylate?
The canonical SMILES for prop-2-enoyl 4-methylfuran-2-carboxylate is C=CC(=O)OC(=O)c1cc(C)co1.
What is the InChIKey of prop-2-enoyl 4-methylfuran-2-carboxylate?
The InChIKey is JQODDYSGEPQXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-3-8(10)13-9(11)7-4-6(2)5-12-7/h3-5H,1H2,2H3.
What are the key properties of prop-2-enoyl 4-methylfuran-2-carboxylate?
prop-2-enoyl 4-methylfuran-2-carboxylate has a molecular weight of 180.16 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 4-methylfuran-2-carboxylate is sourced from PubChem (CID 175177546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).