diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate

C13H22O4 — CID 5385620

IUPACdiethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate
SMILESCCOC(=O)C(C)(/C=C/C(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-16-11(14)13(5,9-8-10(3)4)12(15)17-7-2/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyACWSITKGBGYMAF-CMDGGOBGSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate

diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate (PubChem CID 5385620) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate
PubChem CID5385620
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate
SMILESCCOC(=O)C(C)(/C=C/C(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-16-11(14)13(5,9-8-10(3)4)12(15)17-7-2/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyACWSITKGBGYMAF-CMDGGOBGSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate (CID 5385620) is diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate is CCOC(=O)C(C)(/C=C/C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate?
The InChIKey is ACWSITKGBGYMAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-16-11(14)13(5,9-8-10(3)4)12(15)17-7-2/h8-10H,6-7H2,1-5H3/b9-8+.
What are the key properties of diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate?
diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(E)-3-methylbut-1-enyl]propanedioate is sourced from PubChem (CID 5385620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).