diethyl (Z)-but-2-enedioate;ethanol

C10H18O5 — CID 161113311

IUPACdiethyl (Z)-but-2-enedioate;ethanol
SMILESCCO.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C8H12O4.C2H6O/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3/h5-6H,3-4H2,1-2H3;3H,2H2,1H3/b6-5-;
InChIKeyUJZFSXMRXQWURN-YSMBQZINSA-N
MW218.25 g/mol
LogP0.67
Rot. Bonds4

About diethyl (Z)-but-2-enedioate;ethanol

diethyl (Z)-but-2-enedioate;ethanol (PubChem CID 161113311) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is diethyl (Z)-but-2-enedioate;ethanol.

Molecular Properties

Compound Namediethyl (Z)-but-2-enedioate;ethanol
PubChem CID161113311
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namediethyl (Z)-but-2-enedioate;ethanol
SMILESCCO.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C8H12O4.C2H6O/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3/h5-6H,3-4H2,1-2H3;3H,2H2,1H3/b6-5-;
InChIKeyUJZFSXMRXQWURN-YSMBQZINSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
2-bromopropane;diethyl but-2-enedioate
CID 158645585
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
CID 87309385
CID 87309385
ethyl (Z)-4-oxohex-2-enoate
CID 10725597

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-but-2-enedioate;ethanol?
The IUPAC name of diethyl (Z)-but-2-enedioate;ethanol (CID 161113311) is diethyl (Z)-but-2-enedioate;ethanol.
What is the SMILES notation for diethyl (Z)-but-2-enedioate;ethanol?
The canonical SMILES for diethyl (Z)-but-2-enedioate;ethanol is CCO.CCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of diethyl (Z)-but-2-enedioate;ethanol?
The InChIKey is UJZFSXMRXQWURN-YSMBQZINSA-N. The full InChI is InChI=1S/C8H12O4.C2H6O/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-3/h5-6H,3-4H2,1-2H3;3H,2H2,1H3/b6-5-;.
What are the key properties of diethyl (Z)-but-2-enedioate;ethanol?
diethyl (Z)-but-2-enedioate;ethanol has a molecular weight of 218.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-but-2-enedioate;ethanol is sourced from PubChem (CID 161113311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).