2-benzylpropanedioic acid

C10H10O4 — CID 12031

IUPAC2-benzylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKeyJAEJSNFTJMYIEF-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.01
Rot. Bonds4

About 2-benzylpropanedioic acid

2-benzylpropanedioic acid (PubChem CID 12031) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-benzylpropanedioic acid.

Molecular Properties

Compound Name2-benzylpropanedioic acid
PubChem CID12031
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-benzylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKeyJAEJSNFTJMYIEF-UHFFFAOYSA-N
XLogP1.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylpropanedioic acid?
The IUPAC name of 2-benzylpropanedioic acid (CID 12031) is 2-benzylpropanedioic acid.
What is the SMILES notation for 2-benzylpropanedioic acid?
The canonical SMILES for 2-benzylpropanedioic acid is O=C(O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylpropanedioic acid?
The InChIKey is JAEJSNFTJMYIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14).
What are the key properties of 2-benzylpropanedioic acid?
2-benzylpropanedioic acid has a molecular weight of 194.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylpropanedioic acid is sourced from PubChem (CID 12031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).