1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate

C14H23NO4 — CID 87138634

IUPAC1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
SMILESCCOC(=O)C(C#N)(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C14H23NO4/c1-7-19-13(17)14(8-15,10(4)5)11(9(2)3)12(16)18-6/h9-11H,7H2,1-6H3
InChIKeyLPWSQVXBDFCGRB-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.16
Rot. Bonds6

About 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate

1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate (PubChem CID 87138634) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
PubChem CID87138634
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
SMILESCCOC(=O)C(C#N)(C(C)C)C(C(=O)OC)C(C)C
InChIInChI=1S/C14H23NO4/c1-7-19-13(17)14(8-15,10(4)5)11(9(2)3)12(16)18-6/h9-11H,7H2,1-6H3
InChIKeyLPWSQVXBDFCGRB-UHFFFAOYSA-N
XLogP2.16
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
CID 11328536
4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
CID 141391780
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate (CID 87138634) is 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate is CCOC(=O)C(C#N)(C(C)C)C(C(=O)OC)C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate?
The InChIKey is LPWSQVXBDFCGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-19-13(17)14(8-15,10(4)5)11(9(2)3)12(16)18-6/h9-11H,7H2,1-6H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate?
1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate has a molecular weight of 269.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate is sourced from PubChem (CID 87138634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).