2,2-dimethylpropyl 2-cyanoacetate

C8H13NO2 — CID 19389183

IUPAC2,2-dimethylpropyl 2-cyanoacetate
SMILESCC(C)(C)COC(=O)CC#N
InChIInChI=1S/C8H13NO2/c1-8(2,3)6-11-7(10)4-5-9/h4,6H2,1-3H3
InChIKeyMKXONZIDTWQRSO-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds2

About 2,2-dimethylpropyl 2-cyanoacetate

2,2-dimethylpropyl 2-cyanoacetate (PubChem CID 19389183) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-cyanoacetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-cyanoacetate
PubChem CID19389183
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2,2-dimethylpropyl 2-cyanoacetate
SMILESCC(C)(C)COC(=O)CC#N
InChIInChI=1S/C8H13NO2/c1-8(2,3)6-11-7(10)4-5-9/h4,6H2,1-3H3
InChIKeyMKXONZIDTWQRSO-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethylpropyl 2-cyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-cyanoacetate?
The IUPAC name of 2,2-dimethylpropyl 2-cyanoacetate (CID 19389183) is 2,2-dimethylpropyl 2-cyanoacetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-cyanoacetate?
The canonical SMILES for 2,2-dimethylpropyl 2-cyanoacetate is CC(C)(C)COC(=O)CC#N.
What is the InChIKey of 2,2-dimethylpropyl 2-cyanoacetate?
The InChIKey is MKXONZIDTWQRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,3)6-11-7(10)4-5-9/h4,6H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2-cyanoacetate?
2,2-dimethylpropyl 2-cyanoacetate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-cyanoacetate is sourced from PubChem (CID 19389183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).