4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate

C10H15NO4 — CID 88550662

IUPAC4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
SMILESCOC(=O)C(C)CC(=O)OC(C)(C)C#N
InChIInChI=1S/C10H15NO4/c1-7(9(13)14-4)5-8(12)15-10(2,3)6-11/h7H,5H2,1-4H3
InChIKeyIQUWKAOGWZNALT-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.03
Rot. Bonds4

About 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate

4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate (PubChem CID 88550662) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
PubChem CID88550662
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
SMILESCOC(=O)C(C)CC(=O)OC(C)(C)C#N
InChIInChI=1S/C10H15NO4/c1-7(9(13)14-4)5-8(12)15-10(2,3)6-11/h7H,5H2,1-4H3
InChIKeyIQUWKAOGWZNALT-UHFFFAOYSA-N
XLogP1.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-cyanopropan-2-yl) 2-methylpentanedioate
CID 88550574
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
CID 114291326
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate?
The IUPAC name of 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate (CID 88550662) is 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate.
What is the SMILES notation for 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate?
The canonical SMILES for 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate is COC(=O)C(C)CC(=O)OC(C)(C)C#N.
What is the InChIKey of 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate?
The InChIKey is IQUWKAOGWZNALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(9(13)14-4)5-8(12)15-10(2,3)6-11/h7H,5H2,1-4H3.
What are the key properties of 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate?
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate has a molecular weight of 213.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate is sourced from PubChem (CID 88550662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).