Ethyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

CAS No.：

Cat. No.: SC261758

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Product Name :Ethyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

Cat. No.: :SC261758

Purity / Specification :—

CAS No. :127642-52-8

MDL No. :—

Molecular Formula :C₁₁H₁₈O₄

LogP :1.30

Molecular Weight :214.26

TPSA :44.8

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CCOC(=O)/C(C)=C/[C@@H]1COC(C)(C)O1

Melting Point :—

InChI Key : :GYGMOLHWGMLEGA-BNICOGTQSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 214.3 Da

LogP ≤ 5✓ 1.30

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

1.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.8Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.