Dimethyl carbate

C₁₁H₁₄O₄ — CID 10921747

About Dimethyl carbate

Dimethyl carbate (PubChem CID 10921747) has the molecular formula C₁₁H₁₄O₄ and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl carbate
• PubChem CID: 10921747
• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.09
• IUPAC Name: dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
• SMILES: COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+
• InChIKey: VGQLNJWOULYVFV-SPJNRGJMSA-N
• XLogP: 0.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.23
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dimethyl carbate?

The IUPAC name of Dimethyl carbate (CID 10921747) is dimethyl (1S,2R,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

What is the SMILES notation for Dimethyl carbate?

The canonical SMILES for Dimethyl carbate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1C2.

What is the InChIKey of Dimethyl carbate?

The InChIKey is VGQLNJWOULYVFV-SPJNRGJMSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+.

What are the key properties of Dimethyl carbate?

Dimethyl carbate has a molecular weight of 210.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl carbate is sourced from PubChem (CID 10921747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10921747 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4770 — approved-drug record (CC BY-SA 4.0)

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