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

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Related Compounds

ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
2,2-dimethylpropyl 2-methoxyacetate
CID 542358
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
CID 123682968
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
CID 143828560
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645
2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
CID 139975493
2,2-dimethylpropyl 2-[(E)-prop-1-enoxy]acetate
CID 140890180
2,2-dimethylpropyl acetate
CID 13552
2,2-dimethylpropyl butanoate;yttrium
CID 58176061
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220

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).