Pentanedioic acid;toluene

C₁₂H₁₆O₄ — CID 159822689

About Pentanedioic acid;toluene

Pentanedioic acid;toluene (PubChem CID 159822689) has the molecular formula C₁₂H₁₆O₄ and a molecular weight of 224.26 g/mol. Its IUPAC name is pentanedioic acid;toluene.

Molecular Properties

• Compound Name: Pentanedioic acid;toluene
• PubChem CID: 159822689
• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.10
• IUPAC Name: pentanedioic acid;toluene
• SMILES: Cc1ccccc1.O=C(O)CCCC(=O)O
• InChI: InChI=1S/C7H8.C5H8O4/c1-7-5-3-2-4-6-7;6-4(7)2-1-3-5(8)9/h2-6H,1H3;1-3H2,(H,6,7)(H,8,9)
• InChIKey: NMLFDZFDUJTUHN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Pentanedioic acid;toluene?

The IUPAC name of Pentanedioic acid;toluene (CID 159822689) is pentanedioic acid;toluene.

What is the SMILES notation for Pentanedioic acid;toluene?

The canonical SMILES for Pentanedioic acid;toluene is Cc1ccccc1.O=C(O)CCCC(=O)O.

What is the InChIKey of Pentanedioic acid;toluene?

The InChIKey is NMLFDZFDUJTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H8O4/c1-7-5-3-2-4-6-7;6-4(7)2-1-3-5(8)9/h2-6H,1H3;1-3H2,(H,6,7)(H,8,9).

What are the key properties of Pentanedioic acid;toluene?

Pentanedioic acid;toluene has a molecular weight of 224.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Pentanedioic acid;toluene is sourced from PubChem (CID 159822689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159822689 — identifiers, structure, computed properties (public domain)

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