1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate

C11H17NO4 — CID 88616819

IUPAC1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCCC#N
InChIInChI=1S/C11H17NO4/c1-9(2)8-16-11(14)5-4-10(13)15-7-3-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyXFIKPBXWUZETJQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.42
Rot. Bonds7

About 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate

1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate (PubChem CID 88616819) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
PubChem CID88616819
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCCC#N
InChIInChI=1S/C11H17NO4/c1-9(2)8-16-11(14)5-4-10(13)15-7-3-6-12/h9H,3-5,7-8H2,1-2H3
InChIKeyXFIKPBXWUZETJQ-UHFFFAOYSA-N
XLogP1.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate 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

2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
4-cyanobutyl 5-cyanopentanoate
CID 88549953
2-methylpropyl 3-fluoropropanoate
CID 140916120
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
propyl 11-cyanoundecanoate
CID 19904855
propyl 12-cyanododecanoate
CID 19904856
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate (CID 88616819) is 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate is CC(C)COC(=O)CCC(=O)OCCC#N.
What is the InChIKey of 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate?
The InChIKey is XFIKPBXWUZETJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-9(2)8-16-11(14)5-4-10(13)15-7-3-6-12/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate?
1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate has a molecular weight of 227.26 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyanoethyl) 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 88616819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).