Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate

Name: Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₅NO₄ — CID 141477104

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACdiethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate

SMILESCCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC

InChIInChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3

InChIKeyBXWFDJAUFKJZOO-UHFFFAOYSA-N

MW283.37 g/mol

LogP2.69

Rot. Bonds8

About Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate

Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate (PubChem CID 141477104) has the molecular formula C₁₅H₂₅NO₄ and a molecular weight of 283.37 g/mol. Its IUPAC name is diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate.

Molecular Properties

Compound Name	Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
PubChem CID	141477104
Molecular Formula	C₁₅H₂₅NO₄
Molecular Weight	283.37 g/mol
Exact Mass	283.18
IUPAC Name	diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
SMILES	CCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC
InChI	InChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3
InChIKey	BXWFDJAUFKJZOO-UHFFFAOYSA-N
XLogP	2.69
TPSA	76.39 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.37
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?

The IUPAC name of Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate (CID 141477104) is diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate.

What is the SMILES notation for Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?

The canonical SMILES for Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate is CCOC(=O)C(CCC(C)C)C(C)(C#N)C(=O)OCC.

What is the InChIKey of Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?

The InChIKey is BXWFDJAUFKJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-19-13(17)12(9-8-11(3)4)15(5,10-16)14(18)20-7-2/h11-12H,6-9H2,1-5H3.

What are the key properties of Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate?

Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate has a molecular weight of 283.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate is sourced from PubChem (CID 141477104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 141477104 — identifiers, structure, computed properties (public domain)

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

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.