bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate

C12H16O8 — CID 139903578

IUPACbis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
SMILESCCOC(=O)COC(=O)/C=C\C(=O)OCC(=O)OCC
InChIInChI=1S/C12H16O8/c1-3-17-11(15)7-19-9(13)5-6-10(14)20-8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyCEMYVBBZYZTLJU-WAYWQWQTSA-N
MW288.25 g/mol
LogP-0.24
Rot. Bonds8

About bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate

bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate (PubChem CID 139903578) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
PubChem CID139903578
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namebis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
SMILESCCOC(=O)COC(=O)/C=C\C(=O)OCC(=O)OCC
InChIInChI=1S/C12H16O8/c1-3-17-11(15)7-19-9(13)5-6-10(14)20-8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyCEMYVBBZYZTLJU-WAYWQWQTSA-N
XLogP-0.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 91262024
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
CID 6437035
CID 6437035
ethyl 2-carbonochloridoyloxyacetate
CID 13397505
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate (CID 139903578) is bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate is CCOC(=O)COC(=O)/C=C\C(=O)OCC(=O)OCC.
What is the InChIKey of bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate?
The InChIKey is CEMYVBBZYZTLJU-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16O8/c1-3-17-11(15)7-19-9(13)5-6-10(14)20-8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate?
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate has a molecular weight of 288.25 g/mol, XLogP of -0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 139903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).