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

C13H19BrO6 — CID 10948114

IUPAC1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(CBr)(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H19BrO6/c1-4-19-11(16)13(9-14,12(17)20-5-2)8-6-7-10(15)18-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyAXZZRIKQKHSCMR-VOTSOKGWSA-N
MW351.19 g/mol
LogP1.61
Rot. Bonds8

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

1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate (PubChem CID 10948114) has the molecular formula C13H19BrO6 and a molecular weight of 351.19 g/mol. Its IUPAC name is 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
PubChem CID10948114
Molecular FormulaC13H19BrO6
Molecular Weight351.19 g/mol
Exact Mass350.04
IUPAC Name1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
SMILESCCOC(=O)C(CBr)(C/C=C/C(=O)OC)C(=O)OCC
InChIInChI=1S/C13H19BrO6/c1-4-19-11(16)13(9-14,12(17)20-5-2)8-6-7-10(15)18-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyAXZZRIKQKHSCMR-VOTSOKGWSA-N
XLogP1.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

6-O-ethyl 1-O-methyl (E)-5-cyano-5-methylhex-2-enedioate
CID 10609234
diethyl 2,2-bis[(E)-3-bromo-2-methoxyprop-2-enyl]propanedioate
CID 10647527
CID 142476100
CID 142476100
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate (CID 10948114) is 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate is CCOC(=O)C(CBr)(C/C=C/C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate?
The InChIKey is AXZZRIKQKHSCMR-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19BrO6/c1-4-19-11(16)13(9-14,12(17)20-5-2)8-6-7-10(15)18-3/h6-7H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate?
1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate has a molecular weight of 351.19 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 10948114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).