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

C22H22O6 — CID 164679144

IUPAC1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C=C/CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O6/c1-26-20(23)14-8-13-19(21(24)27-15-17-9-4-2-5-10-17)22(25)28-16-18-11-6-3-7-12-18/h2-12,14,19H,13,15-16H2,1H3/b14-8+
InChIKeyRQJUMRWAZTWJJA-RIYZIHGNSA-N
MW382.41 g/mol
LogP3.21
Rot. Bonds9

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

1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate (PubChem CID 164679144) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
PubChem CID164679144
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C=C/CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O6/c1-26-20(23)14-8-13-19(21(24)27-15-17-9-4-2-5-10-17)22(25)28-16-18-11-6-3-7-12-18/h2-12,14,19H,13,15-16H2,1H3/b14-8+
InChIKeyRQJUMRWAZTWJJA-RIYZIHGNSA-N
XLogP3.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.21
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

4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
benzyl hex-2-enoate
CID 3828590
methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate
CID 123635926
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate (CID 164679144) is 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate is COC(=O)/C=C/CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
The InChIKey is RQJUMRWAZTWJJA-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H22O6/c1-26-20(23)14-8-13-19(21(24)27-15-17-9-4-2-5-10-17)22(25)28-16-18-11-6-3-7-12-18/h2-12,14,19H,13,15-16H2,1H3/b14-8+.
What are the key properties of 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate?
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate has a molecular weight of 382.41 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 164679144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).