7-ethoxy-1-oxoisochromene-3-carboxylic acid

C12H10O5 — CID 165441144

IUPAC7-ethoxy-1-oxoisochromene-3-carboxylic acid
SMILESCCOc1ccc2cc(C(=O)O)oc(=O)c2c1
InChIInChI=1S/C12H10O5/c1-2-16-8-4-3-7-5-10(11(13)14)17-12(15)9(7)6-8/h3-6H,2H2,1H3,(H,13,14)
InChIKeyVQZPQRHRWDSMPF-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.89
Rot. Bonds3

About 7-ethoxy-1-oxoisochromene-3-carboxylic acid

7-ethoxy-1-oxoisochromene-3-carboxylic acid (PubChem CID 165441144) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 7-ethoxy-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-ethoxy-1-oxoisochromene-3-carboxylic acid
PubChem CID165441144
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name7-ethoxy-1-oxoisochromene-3-carboxylic acid
SMILESCCOc1ccc2cc(C(=O)O)oc(=O)c2c1
InChIInChI=1S/C12H10O5/c1-2-16-8-4-3-7-5-10(11(13)14)17-12(15)9(7)6-8/h3-6H,2H2,1H3,(H,13,14)
InChIKeyVQZPQRHRWDSMPF-UHFFFAOYSA-N
XLogP1.89
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 7-ethoxy-1-oxoisochromene-3-carboxylic acid (CID 165441144) is 7-ethoxy-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 7-ethoxy-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 7-ethoxy-1-oxoisochromene-3-carboxylic acid is CCOc1ccc2cc(C(=O)O)oc(=O)c2c1.
What is the InChIKey of 7-ethoxy-1-oxoisochromene-3-carboxylic acid?
The InChIKey is VQZPQRHRWDSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-2-16-8-4-3-7-5-10(11(13)14)17-12(15)9(7)6-8/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 7-ethoxy-1-oxoisochromene-3-carboxylic acid?
7-ethoxy-1-oxoisochromene-3-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 165441144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).