dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate

C11H17NO4 — CID 122220915

IUPACdimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)(C)CC#N
InChIInChI=1S/C11H17NO4/c1-11(2,5-6-12)8(10(14)16-4)7-9(13)15-3/h8H,5,7H2,1-4H3
InChIKeyTWGOVMRBRCDCJZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.28
Rot. Bonds5

About dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate

dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate (PubChem CID 122220915) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate
PubChem CID122220915
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)(C)CC#N
InChIInChI=1S/C11H17NO4/c1-11(2,5-6-12)8(10(14)16-4)7-9(13)15-3/h8H,5,7H2,1-4H3
InChIKeyTWGOVMRBRCDCJZ-UHFFFAOYSA-N
XLogP1.28
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate (CID 122220915) is dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate is COC(=O)CC(C(=O)OC)C(C)(C)CC#N.
What is the InChIKey of dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate?
The InChIKey is TWGOVMRBRCDCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,5-6-12)8(10(14)16-4)7-9(13)15-3/h8H,5,7H2,1-4H3.
What are the key properties of dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate?
dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate has a molecular weight of 227.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate is sourced from PubChem (CID 122220915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).