tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid

C27H30O12 — CID 175911268

IUPACtris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c(CC=C)c1C(=O)O
InChIInChI=1S/C18H18O6.3C3H4O2/c1-4-7-10-11(8-5-2)14(17(21)22)15(18(23)24)12(9-6-3)13(10)16(19)20;3*1-2-3(4)5/h4-6H,1-3,7-9H2,(H,19,20)(H,21,22)(H,23,24);3*2H,1H2,(H,4,5)
InChIKeyGCJLTJTVUCFKEL-UHFFFAOYSA-N
MW546.53 g/mol
LogP3.74
Rot. Bonds12

About tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid

tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 175911268) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Nametris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid
PubChem CID175911268
Molecular FormulaC27H30O12
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Nametris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c(CC=C)c1C(=O)O
InChIInChI=1S/C18H18O6.3C3H4O2/c1-4-7-10-11(8-5-2)14(17(21)22)15(18(23)24)12(9-6-3)13(10)16(19)20;3*1-2-3(4)5/h4-6H,1-3,7-9H2,(H,19,20)(H,21,22)(H,23,24);3*2H,1H2,(H,4,5)
InChIKeyGCJLTJTVUCFKEL-UHFFFAOYSA-N
XLogP3.74
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid (CID 175911268) is tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CCc1c(CC=C)c(C(=O)O)c(C(=O)O)c(CC=C)c1C(=O)O.
What is the InChIKey of tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is GCJLTJTVUCFKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6.3C3H4O2/c1-4-7-10-11(8-5-2)14(17(21)22)15(18(23)24)12(9-6-3)13(10)16(19)20;3*1-2-3(4)5/h4-6H,1-3,7-9H2,(H,19,20)(H,21,22)(H,23,24);3*2H,1H2,(H,4,5).
What are the key properties of tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid?
tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 546.53 g/mol, XLogP of 3.74, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175911268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).