2,2-dibenzylpropanedioic acid

C17H16O4 — CID 562790

IUPAC2,2-dibenzylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O4/c18-15(19)17(16(20)21,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)
InChIKeyYSZJTDBKDUARSQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.63
Rot. Bonds6

About 2,2-dibenzylpropanedioic acid

2,2-dibenzylpropanedioic acid (PubChem CID 562790) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,2-dibenzylpropanedioic acid.

Molecular Properties

Compound Name2,2-dibenzylpropanedioic acid
PubChem CID562790
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2,2-dibenzylpropanedioic acid
SMILESO=C(O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H16O4/c18-15(19)17(16(20)21,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)
InChIKeyYSZJTDBKDUARSQ-UHFFFAOYSA-N
XLogP2.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.63
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 2,2-dibenzylpropanedioic acid?
The IUPAC name of 2,2-dibenzylpropanedioic acid (CID 562790) is 2,2-dibenzylpropanedioic acid.
What is the SMILES notation for 2,2-dibenzylpropanedioic acid?
The canonical SMILES for 2,2-dibenzylpropanedioic acid is O=C(O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzylpropanedioic acid?
The InChIKey is YSZJTDBKDUARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-15(19)17(16(20)21,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21).
What are the key properties of 2,2-dibenzylpropanedioic acid?
2,2-dibenzylpropanedioic acid has a molecular weight of 284.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzylpropanedioic acid is sourced from PubChem (CID 562790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).