3-benzyl-2-ethyl-2-hydroxybutanedioic acid

C13H16O5 — CID 66648453

IUPAC3-benzyl-2-ethyl-2-hydroxybutanedioic acid
SMILESCCC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-13(18,12(16)17)10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyRAPQJGLYJDRJCK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.16
Rot. Bonds6

About 3-benzyl-2-ethyl-2-hydroxybutanedioic acid

3-benzyl-2-ethyl-2-hydroxybutanedioic acid (PubChem CID 66648453) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-benzyl-2-ethyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name3-benzyl-2-ethyl-2-hydroxybutanedioic acid
PubChem CID66648453
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-benzyl-2-ethyl-2-hydroxybutanedioic acid
SMILESCCC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-13(18,12(16)17)10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyRAPQJGLYJDRJCK-UHFFFAOYSA-N
XLogP1.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethyl-2-hydroxybutanedioic acid?
The IUPAC name of 3-benzyl-2-ethyl-2-hydroxybutanedioic acid (CID 66648453) is 3-benzyl-2-ethyl-2-hydroxybutanedioic acid.
What is the SMILES notation for 3-benzyl-2-ethyl-2-hydroxybutanedioic acid?
The canonical SMILES for 3-benzyl-2-ethyl-2-hydroxybutanedioic acid is CCC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-benzyl-2-ethyl-2-hydroxybutanedioic acid?
The InChIKey is RAPQJGLYJDRJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-13(18,12(16)17)10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-benzyl-2-ethyl-2-hydroxybutanedioic acid?
3-benzyl-2-ethyl-2-hydroxybutanedioic acid has a molecular weight of 252.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 66648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).