triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate

C17H26O8 — CID 134979806

IUPACtriethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C/C(CC(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O8/c1-5-22-13(18)10-9-12(11-14(19)23-6-2)15(16(20)24-7-3)17(21)25-8-4/h9-10,12,15H,5-8,11H2,1-4H3/b10-9+
InChIKeyHGDINVHXAMGKOG-MDZDMXLPSA-N
MW358.39 g/mol
LogP1.42
Rot. Bonds11

About triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate

triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate (PubChem CID 134979806) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
PubChem CID134979806
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nametriethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)/C=C/C(CC(=O)OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O8/c1-5-22-13(18)10-9-12(11-14(19)23-6-2)15(16(20)24-7-3)17(21)25-8-4/h9-10,12,15H,5-8,11H2,1-4H3/b10-9+
InChIKeyHGDINVHXAMGKOG-MDZDMXLPSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.42
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

methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 102343717
CID 134898819
CID 134898819
trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
CID 134900407
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 134964297
1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate
CID 134973567
3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
CID 10315075
1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
CID 11564753
triethyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 20327012
Triethyl pent-4-ene-1,1,5-tricarboxylate
CID 73676809
2-Ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
CID 91207203

Frequently Asked Questions

What is the IUPAC name of triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate (CID 134979806) is triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate is CCOC(=O)/C=C/C(CC(=O)OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate?
The InChIKey is HGDINVHXAMGKOG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H26O8/c1-5-22-13(18)10-9-12(11-14(19)23-6-2)15(16(20)24-7-3)17(21)25-8-4/h9-10,12,15H,5-8,11H2,1-4H3/b10-9+.
What are the key properties of triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate?
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 134979806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).