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

C53H108O11 — CID 160641402

IUPACacetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C16H32O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h3*2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyDLQXGWPMXLJYSG-UHFFFAOYSA-N
MW921.44 g/mol
LogP15.08
Rot. Bonds44

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

acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol (PubChem CID 160641402) has the molecular formula C53H108O11 and a molecular weight of 921.44 g/mol. Its IUPAC name is acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
PubChem CID160641402
Molecular FormulaC53H108O11
Molecular Weight921.44 g/mol
Exact Mass920.79
IUPAC Nameacetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C16H32O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h3*2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyDLQXGWPMXLJYSG-UHFFFAOYSA-N
XLogP15.08
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.44
LogP ≤ 515.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 170849505
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
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol?
The IUPAC name of acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol (CID 160641402) is acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol.
What is the SMILES notation for acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol?
The canonical SMILES for acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol is CC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol?
The InChIKey is DLQXGWPMXLJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H32O2.C3H8O3.C2H4O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h3*2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol?
acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol has a molecular weight of 921.44 g/mol, XLogP of 15.08, 44 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol is sourced from PubChem (CID 160641402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).