2-benzyl-3-hydroxybutanedioic acid

C11H12O5 — CID 22022900

IUPAC2-benzyl-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)
InChIKeySDRCJDXJFGYTRZ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.38
Rot. Bonds5

About 2-benzyl-3-hydroxybutanedioic acid

2-benzyl-3-hydroxybutanedioic acid (PubChem CID 22022900) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-benzyl-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzyl-3-hydroxybutanedioic acid
PubChem CID22022900
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-benzyl-3-hydroxybutanedioic acid
SMILESO=C(O)C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)
InChIKeySDRCJDXJFGYTRZ-UHFFFAOYSA-N
XLogP0.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxybutanedioic acid?
The IUPAC name of 2-benzyl-3-hydroxybutanedioic acid (CID 22022900) is 2-benzyl-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-benzyl-3-hydroxybutanedioic acid?
The canonical SMILES for 2-benzyl-3-hydroxybutanedioic acid is O=C(O)C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-hydroxybutanedioic acid?
The InChIKey is SDRCJDXJFGYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-benzyl-3-hydroxybutanedioic acid?
2-benzyl-3-hydroxybutanedioic acid has a molecular weight of 224.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxybutanedioic acid is sourced from PubChem (CID 22022900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).