2-methoxypropan-2-yl 2-cyanoacetate

C7H11NO3 — CID 71773987

IUPAC2-methoxypropan-2-yl 2-cyanoacetate
SMILESCOC(C)(C)OC(=O)CC#N
InChIInChI=1S/C7H11NO3/c1-7(2,10-3)11-6(9)4-5-8/h4H2,1-3H3
InChIKeyVFEGZCVXMBLPNN-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.83
Rot. Bonds3

About 2-methoxypropan-2-yl 2-cyanoacetate

2-methoxypropan-2-yl 2-cyanoacetate (PubChem CID 71773987) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-methoxypropan-2-yl 2-cyanoacetate.

Molecular Properties

Compound Name2-methoxypropan-2-yl 2-cyanoacetate
PubChem CID71773987
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-methoxypropan-2-yl 2-cyanoacetate
SMILESCOC(C)(C)OC(=O)CC#N
InChIInChI=1S/C7H11NO3/c1-7(2,10-3)11-6(9)4-5-8/h4H2,1-3H3
InChIKeyVFEGZCVXMBLPNN-UHFFFAOYSA-N
XLogP0.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropan-2-yl 2-cyanoacetate?
The IUPAC name of 2-methoxypropan-2-yl 2-cyanoacetate (CID 71773987) is 2-methoxypropan-2-yl 2-cyanoacetate.
What is the SMILES notation for 2-methoxypropan-2-yl 2-cyanoacetate?
The canonical SMILES for 2-methoxypropan-2-yl 2-cyanoacetate is COC(C)(C)OC(=O)CC#N.
What is the InChIKey of 2-methoxypropan-2-yl 2-cyanoacetate?
The InChIKey is VFEGZCVXMBLPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,10-3)11-6(9)4-5-8/h4H2,1-3H3.
What are the key properties of 2-methoxypropan-2-yl 2-cyanoacetate?
2-methoxypropan-2-yl 2-cyanoacetate has a molecular weight of 157.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropan-2-yl 2-cyanoacetate is sourced from PubChem (CID 71773987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).