4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate

C10H14O6 — CID 139903712

IUPAC4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
SMILESCCOC(=O)COC(=O)/C=C(/C)C(=O)OC
InChIInChI=1S/C10H14O6/c1-4-15-9(12)6-16-8(11)5-7(2)10(13)14-3/h5H,4,6H2,1-3H3/b7-5-
InChIKeyXICUJIIQWHLOOU-ALCCZGGFSA-N
MW230.22 g/mol
LogP0.21
Rot. Bonds5

About 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate

4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate (PubChem CID 139903712) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
PubChem CID139903712
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
SMILESCCOC(=O)COC(=O)/C=C(/C)C(=O)OC
InChIInChI=1S/C10H14O6/c1-4-15-9(12)6-16-8(11)5-7(2)10(13)14-3/h5H,4,6H2,1-3H3/b7-5-
InChIKeyXICUJIIQWHLOOU-ALCCZGGFSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
CID 139903679
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
dimethyl 2-methylbut-2-enedioate
CID 12045
4-O-ethyl 1-O-[(E)-4-methoxy-4-oxobut-2-enoyl] (E)-2-methylbut-2-enedioate
CID 146540945
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate (CID 139903712) is 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate is CCOC(=O)COC(=O)/C=C(/C)C(=O)OC.
What is the InChIKey of 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
The InChIKey is XICUJIIQWHLOOU-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-15-9(12)6-16-8(11)5-7(2)10(13)14-3/h5H,4,6H2,1-3H3/b7-5-.
What are the key properties of 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate?
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate has a molecular weight of 230.22 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).