bis(2-cyanopropan-2-yl) 2-methylpentanedioate

C14H20N2O4 — CID 88550574

IUPACbis(2-cyanopropan-2-yl) 2-methylpentanedioate
SMILESCC(CCC(=O)OC(C)(C)C#N)C(=O)OC(C)(C)C#N
InChIInChI=1S/C14H20N2O4/c1-10(12(18)20-14(4,5)9-16)6-7-11(17)19-13(2,3)8-15/h10H,6-7H2,1-5H3
InChIKeyGXVFPCPXQQQYRK-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.09
Rot. Bonds6

About bis(2-cyanopropan-2-yl) 2-methylpentanedioate

bis(2-cyanopropan-2-yl) 2-methylpentanedioate (PubChem CID 88550574) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is bis(2-cyanopropan-2-yl) 2-methylpentanedioate.

Molecular Properties

Compound Namebis(2-cyanopropan-2-yl) 2-methylpentanedioate
PubChem CID88550574
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namebis(2-cyanopropan-2-yl) 2-methylpentanedioate
SMILESCC(CCC(=O)OC(C)(C)C#N)C(=O)OC(C)(C)C#N
InChIInChI=1S/C14H20N2O4/c1-10(12(18)20-14(4,5)9-16)6-7-11(17)19-13(2,3)8-15/h10H,6-7H2,1-5H3
InChIKeyGXVFPCPXQQQYRK-UHFFFAOYSA-N
XLogP2.09
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
5-O-(2-methylbutan-2-yl) 1-O-propan-2-yl (2S)-2-methylpentanedioate
CID 155065000
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4-methylpentanoate
CID 14724205
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
diethyl (2S)-2-methylpentanedioate
CID 89120789
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanopropan-2-yl) 2-methylpentanedioate?
The IUPAC name of bis(2-cyanopropan-2-yl) 2-methylpentanedioate (CID 88550574) is bis(2-cyanopropan-2-yl) 2-methylpentanedioate.
What is the SMILES notation for bis(2-cyanopropan-2-yl) 2-methylpentanedioate?
The canonical SMILES for bis(2-cyanopropan-2-yl) 2-methylpentanedioate is CC(CCC(=O)OC(C)(C)C#N)C(=O)OC(C)(C)C#N.
What is the InChIKey of bis(2-cyanopropan-2-yl) 2-methylpentanedioate?
The InChIKey is GXVFPCPXQQQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(12(18)20-14(4,5)9-16)6-7-11(17)19-13(2,3)8-15/h10H,6-7H2,1-5H3.
What are the key properties of bis(2-cyanopropan-2-yl) 2-methylpentanedioate?
bis(2-cyanopropan-2-yl) 2-methylpentanedioate has a molecular weight of 280.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanopropan-2-yl) 2-methylpentanedioate is sourced from PubChem (CID 88550574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).