4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C9H10O4 — CID 141121386

IUPAC4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCOC1=CC2OC2(C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-2-12-6-3-4-9(8(10)11)7(5-6)13-9/h3-5,7H,2H2,1H3,(H,10,11)
InChIKeyAEZGQFJMGKLITJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.70
Rot. Bonds3

About 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141121386) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141121386
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCOC1=CC2OC2(C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-2-12-6-3-4-9(8(10)11)7(5-6)13-9/h3-5,7H,2H2,1H3,(H,10,11)
InChIKeyAEZGQFJMGKLITJ-UHFFFAOYSA-N
XLogP0.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
m-Dimethoxy-benzoesaure
CID 70448389
(3As,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-carboxylic acid
CID 10607916
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
1,2,3-Trimethoxyphthalic acid
CID 129820491
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
CID 139050920
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141121386) is 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is CCOC1=CC2OC2(C(=O)O)C=C1.
What is the InChIKey of 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is AEZGQFJMGKLITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-12-6-3-4-9(8(10)11)7(5-6)13-9/h3-5,7H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141121386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).