4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid

C12H14O5 — CID 107150454

IUPAC4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
SMILESO=C(O)C1(OCCO)COCc2ccccc21
InChIInChI=1S/C12H14O5/c13-5-6-17-12(11(14)15)8-16-7-9-3-1-2-4-10(9)12/h1-4,13H,5-8H2,(H,14,15)
InChIKeyVIERWAPQSAELOD-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.51
Rot. Bonds4

About 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid

4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid (PubChem CID 107150454) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
PubChem CID107150454
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
SMILESO=C(O)C1(OCCO)COCc2ccccc21
InChIInChI=1S/C12H14O5/c13-5-6-17-12(11(14)15)8-16-7-9-3-1-2-4-10(9)12/h1-4,13H,5-8H2,(H,14,15)
InChIKeyVIERWAPQSAELOD-UHFFFAOYSA-N
XLogP0.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid (CID 107150454) is 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid is O=C(O)C1(OCCO)COCc2ccccc21.
What is the InChIKey of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid?
The InChIKey is VIERWAPQSAELOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c13-5-6-17-12(11(14)15)8-16-7-9-3-1-2-4-10(9)12/h1-4,13H,5-8H2,(H,14,15).
What are the key properties of 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid?
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid is sourced from PubChem (CID 107150454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).