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

C12H18O5 — CID 59861719

IUPAC4-O-ethyl 1-O-methyl (Z)-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/b8-7-
InChIKeyPWHIFEDUEASZCJ-FPLPWBNLSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds4

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

4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate (PubChem CID 59861719) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate
PubChem CID59861719
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-O-ethyl 1-O-methyl (Z)-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/b8-7-
InChIKeyPWHIFEDUEASZCJ-FPLPWBNLSA-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 (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate (CID 59861719) is 4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (Z)-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 (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate?
The InChIKey is PWHIFEDUEASZCJ-FPLPWBNLSA-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/b8-7-.
What are the key properties of 4-O-ethyl 1-O-methyl (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate?
4-O-ethyl 1-O-methyl (Z)-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 (Z)-2-(2,2-dimethylpropanoyl)but-2-enedioate is sourced from PubChem (CID 59861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).