Dimethyl phthalate

C₁₀H₁₀O₄ — CID 8554

About Dimethyl phthalate

Dimethyl phthalate (PubChem CID 8554) has the molecular formula C₁₀H₁₀O₄ and a molecular weight of 194.19 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl phthalate
• PubChem CID: 8554
• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.19 g/mol
• Exact Mass: 194.06
• IUPAC Name: dimethyl benzene-1,2-dicarboxylate
• SMILES: COC(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
• InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.19
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Dimethyl phthalate?

The IUPAC name of Dimethyl phthalate (CID 8554) is dimethyl benzene-1,2-dicarboxylate.

What is the SMILES notation for Dimethyl phthalate?

The canonical SMILES for Dimethyl phthalate is COC(=O)c1ccccc1C(=O)OC.

What is the InChIKey of Dimethyl phthalate?

The InChIKey is NIQCNGHVCWTJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3.

What are the key properties of Dimethyl phthalate?

Dimethyl phthalate has a molecular weight of 194.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl phthalate is sourced from PubChem (CID 8554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8554 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4771 — approved-drug record (CC BY-SA 4.0)

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