1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C11H16O6 — CID 46179455

IUPAC1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCOC(=O)C(C)C
InChIInChI=1S/C11H16O6/c1-4-15-9(12)5-6-10(13)16-7-17-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyQMAVUADWOYQKRK-AATRIKPKSA-N
MW244.24 g/mol
LogP0.81
Rot. Bonds6

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

1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 46179455) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID46179455
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCOC(=O)C(C)C
InChIInChI=1S/C11H16O6/c1-4-15-9(12)5-6-10(13)16-7-17-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyQMAVUADWOYQKRK-AATRIKPKSA-N
XLogP0.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
CID 140738806
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl 2-methylpropanoate;formic acid
CID 175762228
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 46179455) is 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCOC(=O)C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is QMAVUADWOYQKRK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-9(12)5-6-10(13)16-7-17-11(14)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+.
What are the key properties of 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 244.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 46179455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).