2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid

C9H8O4 — CID 142642742

IUPAC2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1CO2
InChIInChI=1S/C9H8O4/c1-12-7-2-5(9(10)11)3-8-6(7)4-13-8/h2-3H,4H2,1H3,(H,10,11)
InChIKeyTVJMFXGXJCACPF-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.29
Rot. Bonds2

About 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid

2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid (PubChem CID 142642742) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
PubChem CID142642742
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1CO2
InChIInChI=1S/C9H8O4/c1-12-7-2-5(9(10)11)3-8-6(7)4-13-8/h2-3H,4H2,1H3,(H,10,11)
InChIKeyTVJMFXGXJCACPF-UHFFFAOYSA-N
XLogP1.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid?
The IUPAC name of 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid (CID 142642742) is 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid.
What is the SMILES notation for 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid?
The canonical SMILES for 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid is COc1cc(C(=O)O)cc2c1CO2.
What is the InChIKey of 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid?
The InChIKey is TVJMFXGXJCACPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-12-7-2-5(9(10)11)3-8-6(7)4-13-8/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid?
2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-4-carboxylic acid is sourced from PubChem (CID 142642742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).