tris(hexadecanoic acid);tris(propane-1,2,3-triol)

C57H120O15 — CID 175853786

IUPACtris(hexadecanoic acid);tris(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C16H32O2.3C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*4-1-3(6)2-5/h3*2-15H2,1H3,(H,17,18);3*3-6H,1-2H2
InChIKeyIGOFMYYRHNXSJM-UHFFFAOYSA-N
MW1045.57 g/mol
LogP11.65
Rot. Bonds48

About tris(hexadecanoic acid);tris(propane-1,2,3-triol)

tris(hexadecanoic acid);tris(propane-1,2,3-triol) (PubChem CID 175853786) has the molecular formula C57H120O15 and a molecular weight of 1045.57 g/mol. Its IUPAC name is tris(hexadecanoic acid);tris(propane-1,2,3-triol).

Molecular Properties

Compound Nametris(hexadecanoic acid);tris(propane-1,2,3-triol)
PubChem CID175853786
Molecular FormulaC57H120O15
Molecular Weight1045.57 g/mol
Exact Mass1044.86
IUPAC Nametris(hexadecanoic acid);tris(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C16H32O2.3C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*4-1-3(6)2-5/h3*2-15H2,1H3,(H,17,18);3*3-6H,1-2H2
InChIKeyIGOFMYYRHNXSJM-UHFFFAOYSA-N
XLogP11.65
TPSA293.97 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.57
LogP ≤ 511.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of tris(hexadecanoic acid);tris(propane-1,2,3-triol)?
The IUPAC name of tris(hexadecanoic acid);tris(propane-1,2,3-triol) (CID 175853786) is tris(hexadecanoic acid);tris(propane-1,2,3-triol).
What is the SMILES notation for tris(hexadecanoic acid);tris(propane-1,2,3-triol)?
The canonical SMILES for tris(hexadecanoic acid);tris(propane-1,2,3-triol) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of tris(hexadecanoic acid);tris(propane-1,2,3-triol)?
The InChIKey is IGOFMYYRHNXSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H32O2.3C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*4-1-3(6)2-5/h3*2-15H2,1H3,(H,17,18);3*3-6H,1-2H2.
What are the key properties of tris(hexadecanoic acid);tris(propane-1,2,3-triol)?
tris(hexadecanoic acid);tris(propane-1,2,3-triol) has a molecular weight of 1045.57 g/mol, XLogP of 11.65, 48 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hexadecanoic acid);tris(propane-1,2,3-triol) is sourced from PubChem (CID 175853786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).