dipropan-2-yl 2,3-dicyano-2-methylbutanedioate

C13H18N2O4 — CID 174664908

IUPACdipropan-2-yl 2,3-dicyano-2-methylbutanedioate
SMILESCC(C)OC(=O)C(C#N)C(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C13H18N2O4/c1-8(2)18-11(16)10(6-14)13(5,7-15)12(17)19-9(3)4/h8-10H,1-5H3
InChIKeyKOKBFYJYGGPZKA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.56
Rot. Bonds5

About dipropan-2-yl 2,3-dicyano-2-methylbutanedioate

dipropan-2-yl 2,3-dicyano-2-methylbutanedioate (PubChem CID 174664908) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is dipropan-2-yl 2,3-dicyano-2-methylbutanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2,3-dicyano-2-methylbutanedioate
PubChem CID174664908
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namedipropan-2-yl 2,3-dicyano-2-methylbutanedioate
SMILESCC(C)OC(=O)C(C#N)C(C)(C#N)C(=O)OC(C)C
InChIInChI=1S/C13H18N2O4/c1-8(2)18-11(16)10(6-14)13(5,7-15)12(17)19-9(3)4/h8-10H,1-5H3
InChIKeyKOKBFYJYGGPZKA-UHFFFAOYSA-N
XLogP1.56
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dicyclohexyl 2,3-dicyano-2-methylbutanedioate
CID 174664910
propan-2-yl 2-amino-2-sulfanylpropanoate
CID 123998994
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
propan-2-yl 2-cyanobutanoate
CID 14919504
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl (3Z)-2-cyano-2,3,5-trimethylhexa-3,5-dienoate
CID 5381938
propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
CID 90726071
propan-2-yl (2R)-2-cyanato-2-methylbutanoate
CID 118967910
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
2,4-dicyano-3,3-dimethylpentanediamide
CID 4230422

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,3-dicyano-2-methylbutanedioate?
The IUPAC name of dipropan-2-yl 2,3-dicyano-2-methylbutanedioate (CID 174664908) is dipropan-2-yl 2,3-dicyano-2-methylbutanedioate.
What is the SMILES notation for dipropan-2-yl 2,3-dicyano-2-methylbutanedioate?
The canonical SMILES for dipropan-2-yl 2,3-dicyano-2-methylbutanedioate is CC(C)OC(=O)C(C#N)C(C)(C#N)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2,3-dicyano-2-methylbutanedioate?
The InChIKey is KOKBFYJYGGPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)18-11(16)10(6-14)13(5,7-15)12(17)19-9(3)4/h8-10H,1-5H3.
What are the key properties of dipropan-2-yl 2,3-dicyano-2-methylbutanedioate?
dipropan-2-yl 2,3-dicyano-2-methylbutanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,3-dicyano-2-methylbutanedioate is sourced from PubChem (CID 174664908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).