3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate

C24H30O8 — CID 91257427

IUPAC3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC=C)cc(C(=O)OCC=C)c1.C=CCOCCCO
InChIInChI=1S/C18H18O6.C6H12O2/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3;1-2-5-8-6-3-4-7/h4-6,10-12H,1-3,7-9H2;2,7H,1,3-6H2
InChIKeyLAXSBJQCXYEMAT-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.29
Rot. Bonds14

About 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate

3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate (PubChem CID 91257427) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate
PubChem CID91257427
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC=C)cc(C(=O)OCC=C)c1.C=CCOCCCO
InChIInChI=1S/C18H18O6.C6H12O2/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3;1-2-5-8-6-3-4-7/h4-6,10-12H,1-3,7-9H2;2,7H,1,3-6H2
InChIKeyLAXSBJQCXYEMAT-UHFFFAOYSA-N
XLogP3.29
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate (CID 91257427) is 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate is C=CCOC(=O)c1cc(C(=O)OCC=C)cc(C(=O)OCC=C)c1.C=CCOCCCO.
What is the InChIKey of 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate?
The InChIKey is LAXSBJQCXYEMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6.C6H12O2/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3;1-2-5-8-6-3-4-7/h4-6,10-12H,1-3,7-9H2;2,7H,1,3-6H2.
What are the key properties of 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate?
3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxypropan-1-ol;tris(prop-2-enyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 91257427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).