tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate

C15H22O8 — CID 22524680

IUPACtetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
SMILESCCOC(=O)/C=C(/C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h9,12H,5-8H2,1-4H3/b10-9+
InChIKeyRXVDXQLIFJZGFO-MDZDMXLPSA-N
MW330.33 g/mol
LogP0.78
Rot. Bonds9

About tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate

tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate (PubChem CID 22524680) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
PubChem CID22524680
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Nametetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
SMILESCCOC(=O)/C=C(/C(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h9,12H,5-8H2,1-4H3/b10-9+
InChIKeyRXVDXQLIFJZGFO-MDZDMXLPSA-N
XLogP0.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 4255552
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CID 175971019
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
ethyl 2-ethylidene-3-methylheptanoate
CID 86741679
diethyl 2-nitrosobut-2-enedioate
CID 123396448
diethyl (Z)-2-trimethylplumbylbut-2-enedioate
CID 134979278
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
ethyl (E)-3-hydroxyhex-2-enoate
CID 54707030
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171

Frequently Asked Questions

What is the IUPAC name of tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate?
The IUPAC name of tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate (CID 22524680) is tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate.
What is the SMILES notation for tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate?
The canonical SMILES for tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate is CCOC(=O)/C=C(/C(=O)OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate?
The InChIKey is RXVDXQLIFJZGFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H22O8/c1-5-20-11(16)9-10(13(17)21-6-2)12(14(18)22-7-3)15(19)23-8-4/h9,12H,5-8H2,1-4H3/b10-9+.
What are the key properties of tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate?
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate is sourced from PubChem (CID 22524680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).