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

C8H11O4+ — CID 123552962

IUPAC1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
SMILES[CH2+]COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C8H11O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,1,3-4H2,2H3/q+1/b6-5+
InChIKeyQNQPTYZVXCNTFL-AATRIKPKSA-N
MW171.17 g/mol
LogP0.48
Rot. Bonds4

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

1-O-ethyl 4-O-ethyl (E)-but-2-enedioate (PubChem CID 123552962) has the molecular formula C8H11O4+ and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
PubChem CID123552962
Molecular FormulaC8H11O4+
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
SMILES[CH2+]COC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C8H11O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,1,3-4H2,2H3/q+1/b6-5+
InChIKeyQNQPTYZVXCNTFL-AATRIKPKSA-N
XLogP0.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
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
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
2-bromopropane;diethyl but-2-enedioate
CID 158645585

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate (CID 123552962) is 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate is [CH2+]COC(=O)/C=C/C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate?
The InChIKey is QNQPTYZVXCNTFL-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,1,3-4H2,2H3/q+1/b6-5+.
What are the key properties of 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate?
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate has a molecular weight of 171.17 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 123552962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).