tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate

C40H24O38 — CID 174249995

IUPACtris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate
SMILESC=COC(C)=O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/3C12H6O12.C4H6O2/c3*13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;1-3-6-4(2)5/h3*(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);3H,1H2,2H3
InChIKeyFLLWDTAYRZEOCA-UHFFFAOYSA-N
MW1112.59 g/mol
LogP0.32
Rot. Bonds19

About tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate

tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate (PubChem CID 174249995) has the molecular formula C40H24O38 and a molecular weight of 1112.59 g/mol. Its IUPAC name is tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate.

Molecular Properties

Compound Nametris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate
PubChem CID174249995
Molecular FormulaC40H24O38
Molecular Weight1112.59 g/mol
Exact Mass1111.99
IUPAC Nametris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate
SMILESC=COC(C)=O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/3C12H6O12.C4H6O2/c3*13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;1-3-6-4(2)5/h3*(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);3H,1H2,2H3
InChIKeyFLLWDTAYRZEOCA-UHFFFAOYSA-N
XLogP0.32
TPSA697.70 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.59
LogP ≤ 50.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate?
The IUPAC name of tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate (CID 174249995) is tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate.
What is the SMILES notation for tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate?
The canonical SMILES for tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate is C=COC(C)=O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate?
The InChIKey is FLLWDTAYRZEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H6O12.C4H6O2/c3*13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;1-3-6-4(2)5/h3*(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);3H,1H2,2H3.
What are the key properties of tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate?
tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate has a molecular weight of 1112.59 g/mol, XLogP of 0.32, 19 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzene-1,2,3,4,5,6-hexacarboxylic acid);ethenyl acetate is sourced from PubChem (CID 174249995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).