4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate

C16H27NO4 — CID 141391780

IUPAC4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
SMILESCCOC(=O)C(C(C)CC)C(C#N)(C(=O)OC)C(C)CC
InChIInChI=1S/C16H27NO4/c1-7-11(4)13(14(18)21-9-3)16(10-17,12(5)8-2)15(19)20-6/h11-13H,7-9H2,1-6H3
InChIKeyMRYNYSYVLVGDFF-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.94
Rot. Bonds8

About 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate

4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate (PubChem CID 141391780) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
PubChem CID141391780
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
SMILESCCOC(=O)C(C(C)CC)C(C#N)(C(=O)OC)C(C)CC
InChIInChI=1S/C16H27NO4/c1-7-11(4)13(14(18)21-9-3)16(10-17,12(5)8-2)15(19)20-6/h11-13H,7-9H2,1-6H3
InChIKeyMRYNYSYVLVGDFF-UHFFFAOYSA-N
XLogP2.94
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid
CID 140622660
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
CID 141391784
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 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate (CID 141391780) is 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate is CCOC(=O)C(C(C)CC)C(C#N)(C(=O)OC)C(C)CC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?
The InChIKey is MRYNYSYVLVGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-11(4)13(14(18)21-9-3)16(10-17,12(5)8-2)15(19)20-6/h11-13H,7-9H2,1-6H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate?
4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate has a molecular weight of 297.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate is sourced from PubChem (CID 141391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).