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

C31H68O11 — CID 163939719

IUPACdocosanoic acid;tris(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C22H44O2.3C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;3*4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3*3-6H,1-2H2
InChIKeyRPYODICQMTZDKD-UHFFFAOYSA-N
MW616.87 g/mol
LogP2.89
Rot. Bonds26

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

docosanoic acid;tris(propane-1,2,3-triol) (PubChem CID 163939719) has the molecular formula C31H68O11 and a molecular weight of 616.87 g/mol. Its IUPAC name is docosanoic acid;tris(propane-1,2,3-triol).

Molecular Properties

Compound Namedocosanoic acid;tris(propane-1,2,3-triol)
PubChem CID163939719
Molecular FormulaC31H68O11
Molecular Weight616.87 g/mol
Exact Mass616.48
IUPAC Namedocosanoic acid;tris(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C22H44O2.3C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;3*4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3*3-6H,1-2H2
InChIKeyRPYODICQMTZDKD-UHFFFAOYSA-N
XLogP2.89
TPSA219.37 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 52.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;tris(propane-1,2,3-triol)?
The IUPAC name of docosanoic acid;tris(propane-1,2,3-triol) (CID 163939719) is docosanoic acid;tris(propane-1,2,3-triol).
What is the SMILES notation for docosanoic acid;tris(propane-1,2,3-triol)?
The canonical SMILES for docosanoic acid;tris(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of docosanoic acid;tris(propane-1,2,3-triol)?
The InChIKey is RPYODICQMTZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.3C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;3*4-1-3(6)2-5/h2-21H2,1H3,(H,23,24);3*3-6H,1-2H2.
What are the key properties of docosanoic acid;tris(propane-1,2,3-triol)?
docosanoic acid;tris(propane-1,2,3-triol) has a molecular weight of 616.87 g/mol, XLogP of 2.89, 26 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;tris(propane-1,2,3-triol) is sourced from PubChem (CID 163939719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).