(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid

C9H10O5 — CID 155269251

IUPAC(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid
SMILESCC1=CC(C)(O/C=C/C(=O)O)OC1=O
InChIInChI=1S/C9H10O5/c1-6-5-9(2,14-8(6)12)13-4-3-7(10)11/h3-5H,1-2H3,(H,10,11)/b4-3+
InChIKeyVUFALFJSKPWBOI-ONEGZZNKSA-N
MW198.17 g/mol
LogP0.82
Rot. Bonds3

About (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid

(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid (PubChem CID 155269251) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid
PubChem CID155269251
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid
SMILESCC1=CC(C)(O/C=C/C(=O)O)OC1=O
InChIInChI=1S/C9H10O5/c1-6-5-9(2,14-8(6)12)13-4-3-7(10)11/h3-5H,1-2H3,(H,10,11)/b4-3+
InChIKeyVUFALFJSKPWBOI-ONEGZZNKSA-N
XLogP0.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid (CID 155269251) is (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid is CC1=CC(C)(O/C=C/C(=O)O)OC1=O.
What is the InChIKey of (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid?
The InChIKey is VUFALFJSKPWBOI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10O5/c1-6-5-9(2,14-8(6)12)13-4-3-7(10)11/h3-5H,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid?
(E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethyl-5-oxofuran-2-yl)oxyprop-2-enoic acid is sourced from PubChem (CID 155269251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).