2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid

C9H12O5 — CID 121458529

IUPAC2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1C=CCO1
InChIInChI=1S/C9H12O5/c1-13-8(10)5-6(9(11)12)7-3-2-4-14-7/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyVXZDYRIOZIZPEQ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.21
Rot. Bonds4

About 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid

2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid (PubChem CID 121458529) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid
PubChem CID121458529
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1C=CCO1
InChIInChI=1S/C9H12O5/c1-13-8(10)5-6(9(11)12)7-3-2-4-14-7/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyVXZDYRIOZIZPEQ-UHFFFAOYSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid (CID 121458529) is 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid is COC(=O)CC(C(=O)O)C1C=CCO1.
What is the InChIKey of 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is VXZDYRIOZIZPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-8(10)5-6(9(11)12)7-3-2-4-14-7/h2-3,6-7H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid?
2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydrofuran-2-yl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 121458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).