4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate

C₁₆H₂₇NO₄ — CID 141391780

About 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate

4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate (PubChem CID 141391780) has the molecular formula C₁₆H₂₇NO₄ and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate.

Molecular Properties

• Compound Name: 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
• PubChem CID: 141391780
• Molecular Formula: C₁₆H₂₇NO₄
• Molecular Weight: 297.40 g/mol
• Exact Mass: 297.19
• IUPAC Name: 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
• SMILES: CCOC(=O)C(C(C)CC)C(C#N)(C(=O)OC)C(C)CC
• InChI: InChI=1S/C16H27NO4/c1-7-11(4)13(14(18)21-9-3)16(10-17,12(5)8-2)15(19)20-6/h11-13H,7-9H2,1-6H3
• InChIKey: MRYNYSYVLVGDFF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.40
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?

The IUPAC name of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate (CID 141391780) is 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate.

What is the SMILES notation for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?

The canonical SMILES for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate is CCOC(=O)C(C(C)CC)C(C#N)(C(=O)OC)C(C)CC.

What is the InChIKey of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?

The InChIKey is MRYNYSYVLVGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-11(4)13(14(18)21-9-3)16(10-17,12(5)8-2)15(19)20-6/h11-13H,7-9H2,1-6H3.

What are the key properties of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?

4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate has a molecular weight of 297.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate is sourced from PubChem (CID 141391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141391780 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.