2-benzyl-3-hydroxybutanedioate

C11H10O5-2 — CID 22022899

IUPAC2-benzyl-3-hydroxybutanedioate
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)/p-2
InChIKeySDRCJDXJFGYTRZ-UHFFFAOYSA-L
MW222.20 g/mol
LogP-2.29
Rot. Bonds5

About 2-benzyl-3-hydroxybutanedioate

2-benzyl-3-hydroxybutanedioate (PubChem CID 22022899) has the molecular formula C11H10O5-2 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-benzyl-3-hydroxybutanedioate.

Molecular Properties

Compound Name2-benzyl-3-hydroxybutanedioate
PubChem CID22022899
Molecular FormulaC11H10O5-2
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-benzyl-3-hydroxybutanedioate
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)/p-2
InChIKeySDRCJDXJFGYTRZ-UHFFFAOYSA-L
XLogP-2.29
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxybutanedioate?
The IUPAC name of 2-benzyl-3-hydroxybutanedioate (CID 22022899) is 2-benzyl-3-hydroxybutanedioate.
What is the SMILES notation for 2-benzyl-3-hydroxybutanedioate?
The canonical SMILES for 2-benzyl-3-hydroxybutanedioate is O=C([O-])C(O)C(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-benzyl-3-hydroxybutanedioate?
The InChIKey is SDRCJDXJFGYTRZ-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-benzyl-3-hydroxybutanedioate?
2-benzyl-3-hydroxybutanedioate has a molecular weight of 222.20 g/mol, XLogP of -2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxybutanedioate is sourced from PubChem (CID 22022899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).