4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate

C12H18O5 — CID 72580902

IUPAC4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C12H18O5/c1-6-17-9(13)7-8(11(15)16-5)10(14)12(2,3)4/h7H,6H2,1-5H3
InChIKeyPWHIFEDUEASZCJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds4

About 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate

4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate (PubChem CID 72580902) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate
PubChem CID72580902
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate
SMILESCCOC(=O)C=C(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C12H18O5/c1-6-17-9(13)7-8(11(15)16-5)10(14)12(2,3)4/h7H,6H2,1-5H3
InChIKeyPWHIFEDUEASZCJ-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate (CID 72580902) is 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate is CCOC(=O)C=C(C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate?
The InChIKey is PWHIFEDUEASZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-17-9(13)7-8(11(15)16-5)10(14)12(2,3)4/h7H,6H2,1-5H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate?
4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-(2,2-dimethylpropanoyl)but-2-enedioate is sourced from PubChem (CID 72580902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).