4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate

C11H13NO4 — CID 88616799

IUPAC4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
SMILESC#CCOC(=O)CCC(=O)OC(C)(C)C#N
InChIInChI=1S/C11H13NO4/c1-4-7-15-9(13)5-6-10(14)16-11(2,3)8-12/h1H,5-7H2,2-3H3
InChIKeyZTZJESRNIOREOZ-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.79
Rot. Bonds5

About 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate

4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate (PubChem CID 88616799) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate.

Molecular Properties

Compound Name4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
PubChem CID88616799
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
SMILESC#CCOC(=O)CCC(=O)OC(C)(C)C#N
InChIInChI=1S/C11H13NO4/c1-4-7-15-9(13)5-6-10(14)16-11(2,3)8-12/h1H,5-7H2,2-3H3
InChIKeyZTZJESRNIOREOZ-UHFFFAOYSA-N
XLogP0.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl 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

5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
prop-2-ynyl 4-cyanobutanoate
CID 88550712
bis(2-cyanopropan-2-yl) 2-methylpentanedioate
CID 88550574
[cyano(difluoro)methyl] prop-2-ynyl carbonate
CID 126722901
prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
CID 132514123
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
prop-2-ynyl 4,6-dimethylheptanoate
CID 164668615
prop-2-ynyl 2-acetamidoacetate
CID 131210561
prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 46702962
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate?
The IUPAC name of 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate (CID 88616799) is 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate.
What is the SMILES notation for 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate?
The canonical SMILES for 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate is C#CCOC(=O)CCC(=O)OC(C)(C)C#N.
What is the InChIKey of 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate?
The InChIKey is ZTZJESRNIOREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-7-15-9(13)5-6-10(14)16-11(2,3)8-12/h1H,5-7H2,2-3H3.
What are the key properties of 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate?
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate has a molecular weight of 223.23 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate is sourced from PubChem (CID 88616799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).