2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate

C21H24O6 — CID 59119104

IUPAC2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
SMILESC/C=C\COC(=O)c1ccc(C(=O)OC/C=C/C)cc1C(=O)OC/C=C/C
InChIInChI=1S/C21H24O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h4-11,15H,12-14H2,1-3H3/b7-4+,8-5-,9-6+
InChIKeyLPXAVGHQAVMWJP-MSIHBQCXSA-N
MW372.42 g/mol
LogP3.89
Rot. Bonds9

About 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate

2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate (PubChem CID 59119104) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
PubChem CID59119104
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
SMILESC/C=C\COC(=O)c1ccc(C(=O)OC/C=C/C)cc1C(=O)OC/C=C/C
InChIInChI=1S/C21H24O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h4-11,15H,12-14H2,1-3H3/b7-4+,8-5-,9-6+
InChIKeyLPXAVGHQAVMWJP-MSIHBQCXSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate with MolForge

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
but-2-enyl 3-iodobenzoate
CID 76855292
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[(E)-but-2-enyl] 4-chloro-2-hydroxybenzoate
CID 55562885
but-2-enyl 3-acetamido-4-methylbenzoate
CID 103598384
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
CID 70517593
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
1-O-[(E)-but-2-enyl] 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735844
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864

Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate (CID 59119104) is 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate is C/C=C\COC(=O)c1ccc(C(=O)OC/C=C/C)cc1C(=O)OC/C=C/C.
What is the InChIKey of 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate?
The InChIKey is LPXAVGHQAVMWJP-MSIHBQCXSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h4-11,15H,12-14H2,1-3H3/b7-4+,8-5-,9-6+.
What are the key properties of 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate?
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 59119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).