1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate

C12H19NO4 — CID 174906092

IUPAC1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)OC)C(=O)OC(C)C#N
InChIInChI=1S/C12H19NO4/c1-5-12(6-2,7-10(14)16-4)11(15)17-9(3)8-13/h9H,5-7H2,1-4H3
InChIKeySYZRSZRPSCLPHY-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.81
Rot. Bonds6

About 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate

1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate (PubChem CID 174906092) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate.

Molecular Properties

Compound Name1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate
PubChem CID174906092
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)OC)C(=O)OC(C)C#N
InChIInChI=1S/C12H19NO4/c1-5-12(6-2,7-10(14)16-4)11(15)17-9(3)8-13/h9H,5-7H2,1-4H3
InChIKeySYZRSZRPSCLPHY-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyanoethyl methyl carbonate
CID 87981659
1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
CID 174946638
1-cyanoethyl 2,2,2-trifluoroacetate
CID 130675786
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 4-chloro-4-cyano-3,3-dimethylbutanoate
CID 54380267
methyl 3,3-dimethylpentanoate
CID 3757207
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
CID 54020408
dimethyl 3-cyanopentanedioate
CID 14911868
1-cyanoethyl prop-2-enoate;methyl prop-2-enoate
CID 174839170
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate?
The IUPAC name of 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate (CID 174906092) is 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate.
What is the SMILES notation for 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate?
The canonical SMILES for 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate is CCC(CC)(CC(=O)OC)C(=O)OC(C)C#N.
What is the InChIKey of 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate?
The InChIKey is SYZRSZRPSCLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-12(6-2,7-10(14)16-4)11(15)17-9(3)8-13/h9H,5-7H2,1-4H3.
What are the key properties of 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate?
1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate is sourced from PubChem (CID 174906092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).