2-(2-carboxyphenyl)butanedioic acid

C11H10O6 — CID 121217336

IUPAC2-(2-carboxyphenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10O6/c12-9(13)5-8(11(16)17)6-3-1-2-4-7(6)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyHONGHUJAVZNYQK-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.03
Rot. Bonds5

About 2-(2-carboxyphenyl)butanedioic acid

2-(2-carboxyphenyl)butanedioic acid (PubChem CID 121217336) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)butanedioic acid
PubChem CID121217336
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name2-(2-carboxyphenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C11H10O6/c12-9(13)5-8(11(16)17)6-3-1-2-4-7(6)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyHONGHUJAVZNYQK-UHFFFAOYSA-N
XLogP1.03
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)butanedioic acid?
The IUPAC name of 2-(2-carboxyphenyl)butanedioic acid (CID 121217336) is 2-(2-carboxyphenyl)butanedioic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)butanedioic acid?
The canonical SMILES for 2-(2-carboxyphenyl)butanedioic acid is O=C(O)CC(C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyphenyl)butanedioic acid?
The InChIKey is HONGHUJAVZNYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-9(13)5-8(11(16)17)6-3-1-2-4-7(6)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxyphenyl)butanedioic acid?
2-(2-carboxyphenyl)butanedioic acid has a molecular weight of 238.19 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)butanedioic acid is sourced from PubChem (CID 121217336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).