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

C128H268O28 — CID 161031010

IUPACdocosanoic acid;hexakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C22H44O2.6C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6*4-1-3(6)2-5/h5*2-21H2,1H3,(H,23,24);6*3-6H,1-2H2
InChIKeyTZPQMQJORDKGFC-UHFFFAOYSA-N
MW2255.52 g/mol
LogP29.46
Rot. Bonds112

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

docosanoic acid;hexakis(propane-1,2,3-triol) (PubChem CID 161031010) has the molecular formula C128H268O28 and a molecular weight of 2255.52 g/mol. Its IUPAC name is docosanoic acid;hexakis(propane-1,2,3-triol).

Molecular Properties

Compound Namedocosanoic acid;hexakis(propane-1,2,3-triol)
PubChem CID161031010
Molecular FormulaC128H268O28
Molecular Weight2255.52 g/mol
Exact Mass2253.95
IUPAC Namedocosanoic acid;hexakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C22H44O2.6C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6*4-1-3(6)2-5/h5*2-21H2,1H3,(H,23,24);6*3-6H,1-2H2
InChIKeyTZPQMQJORDKGFC-UHFFFAOYSA-N
XLogP29.46
TPSA550.64 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds112
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.52
LogP ≤ 529.46
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1023

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

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;hexakis(propane-1,2,3-triol)?
The IUPAC name of docosanoic acid;hexakis(propane-1,2,3-triol) (CID 161031010) is docosanoic acid;hexakis(propane-1,2,3-triol).
What is the SMILES notation for docosanoic acid;hexakis(propane-1,2,3-triol)?
The canonical SMILES for docosanoic acid;hexakis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of docosanoic acid;hexakis(propane-1,2,3-triol)?
The InChIKey is TZPQMQJORDKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H44O2.6C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;6*4-1-3(6)2-5/h5*2-21H2,1H3,(H,23,24);6*3-6H,1-2H2.
What are the key properties of docosanoic acid;hexakis(propane-1,2,3-triol)?
docosanoic acid;hexakis(propane-1,2,3-triol) has a molecular weight of 2255.52 g/mol, XLogP of 29.46, 112 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;hexakis(propane-1,2,3-triol) is sourced from PubChem (CID 161031010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).