4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate

C18H22O6 — CID 164677570

IUPAC4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O6/c1-3-22-17(20)15(18(21)23-4-2)11-8-12-16(19)24-13-14-9-6-5-7-10-14/h5-10,12,15H,3-4,11,13H2,1-2H3/b12-8+
InChIKeyYVROSWOJIYNOIS-XYOKQWHBSA-N
MW334.37 g/mol
LogP2.42
Rot. Bonds9

About 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate

4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate (PubChem CID 164677570) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
PubChem CID164677570
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(C/C=C/C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H22O6/c1-3-22-17(20)15(18(21)23-4-2)11-8-12-16(19)24-13-14-9-6-5-7-10-14/h5-10,12,15H,3-4,11,13H2,1-2H3/b12-8+
InChIKeyYVROSWOJIYNOIS-XYOKQWHBSA-N
XLogP2.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
benzyl hex-2-enoate
CID 3828590
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
benzyl (E)-but-2-enoate
CID 5356259
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl (E,5R)-5-phenylmethoxyhexadec-2-en-6-ynoate
CID 101416121
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate (CID 164677570) is 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate is CCOC(=O)C(C/C=C/C(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The InChIKey is YVROSWOJIYNOIS-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-22-17(20)15(18(21)23-4-2)11-8-12-16(19)24-13-14-9-6-5-7-10-14/h5-10,12,15H,3-4,11,13H2,1-2H3/b12-8+.
What are the key properties of 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate?
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 164677570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).