4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate

C11H18O4 — CID 91713183

IUPAC4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-14-9(12)6-7-10(13)15-8-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyGLPHLZDFIRHHKW-VOTSOKGWSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds4

About 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate

4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate (PubChem CID 91713183) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate
PubChem CID91713183
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-14-9(12)6-7-10(13)15-8-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyGLPHLZDFIRHHKW-VOTSOKGWSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate (CID 91713183) is 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(C)(C)C.
What is the InChIKey of 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is GLPHLZDFIRHHKW-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-14-9(12)6-7-10(13)15-8-11(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate?
4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpropyl) 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 91713183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).