1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate

C20H18O8 — CID 88698744

IUPAC1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccc(C(=O)OC(=O)C(=C)C)c(C(=O)O/C=C\C)c1
InChIInChI=1S/C20H18O8/c1-6-9-26-19(24)15-10-13(18(23)27-16(21)11(2)3)7-8-14(15)20(25)28-17(22)12(4)5/h6-10H,2,4H2,1,3,5H3/b9-6-
InChIKeyKIHGCWGJRSWRCD-TWGQIWQCSA-N
MW386.36 g/mol
LogP2.90
Rot. Bonds6

About 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate

1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate (PubChem CID 88698744) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate
PubChem CID88698744
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OC(=O)c1ccc(C(=O)OC(=O)C(=C)C)c(C(=O)O/C=C\C)c1
InChIInChI=1S/C20H18O8/c1-6-9-26-19(24)15-10-13(18(23)27-16(21)11(2)3)7-8-14(15)20(25)28-17(22)12(4)5/h6-10H,2,4H2,1,3,5H3/b9-6-
InChIKeyKIHGCWGJRSWRCD-TWGQIWQCSA-N
XLogP2.90
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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

2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate
CID 88725263
2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
CID 175361524
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
[(Z)-prop-1-enyl] benzoate
CID 11412549
2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
CID 174376355
1-O-(2-hydroxyethyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 57249723
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-[2-(2-methylprop-2-enylperoxy)ethoxycarbonyl]benzoic acid
CID 59672076
triamino benzene-1,2,4-tricarboxylate
CID 158722968
4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
CID 175277977
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate (CID 88698744) is 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate is C=C(C)C(=O)OC(=O)c1ccc(C(=O)OC(=O)C(=C)C)c(C(=O)O/C=C\C)c1.
What is the InChIKey of 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The InChIKey is KIHGCWGJRSWRCD-TWGQIWQCSA-N. The full InChI is InChI=1S/C20H18O8/c1-6-9-26-19(24)15-10-13(18(23)27-16(21)11(2)3)7-8-14(15)20(25)28-17(22)12(4)5/h6-10H,2,4H2,1,3,5H3/b9-6-.
What are the key properties of 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 88698744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).