2-benzylbutanedioic acid

C11H12O4 — CID 3858

IUPAC2-benzylbutanedioic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKeyGTOFKXZQQDSVFH-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.40
Rot. Bonds5

About 2-benzylbutanedioic acid

2-benzylbutanedioic acid (PubChem CID 3858) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-benzylbutanedioic acid.

Molecular Properties

Compound Name2-benzylbutanedioic acid
PubChem CID3858
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-benzylbutanedioic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKeyGTOFKXZQQDSVFH-UHFFFAOYSA-N
XLogP1.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylbutanedioic acid?
The IUPAC name of 2-benzylbutanedioic acid (CID 3858) is 2-benzylbutanedioic acid.
What is the SMILES notation for 2-benzylbutanedioic acid?
The canonical SMILES for 2-benzylbutanedioic acid is O=C(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylbutanedioic acid?
The InChIKey is GTOFKXZQQDSVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-benzylbutanedioic acid?
2-benzylbutanedioic acid has a molecular weight of 208.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbutanedioic acid is sourced from PubChem (CID 3858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).