3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

C11H10O5 — CID 14859111

IUPAC3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)CC1c2ccccc2OC1C(=O)O
InChIInChI=1S/C11H10O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4,7,10H,5H2,(H,12,13)(H,14,15)
InChIKeyPAJUIDMQNIXHHQ-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.09
Rot. Bonds3

About 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 14859111) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID14859111
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)CC1c2ccccc2OC1C(=O)O
InChIInChI=1S/C11H10O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4,7,10H,5H2,(H,12,13)(H,14,15)
InChIKeyPAJUIDMQNIXHHQ-UHFFFAOYSA-N
XLogP1.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 14859111) is 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(O)CC1c2ccccc2OC1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is PAJUIDMQNIXHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-9(13)5-7-6-3-1-2-4-8(6)16-10(7)11(14)15/h1-4,7,10H,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 14859111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).