dodecakis(octanoic acid);decakis(propane-1,2,3-triol)

C126H272O54 — CID 173131285

IUPACdodecakis(octanoic acid);decakis(propane-1,2,3-triol)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/12C8H16O2.10C3H8O3/c12*1-2-3-4-5-6-7-8(9)10;10*4-1-3(6)2-5/h12*2-7H2,1H3,(H,9,10);10*3-6H,1-2H2
InChIKeyFZYJPOUTFRRVIV-UHFFFAOYSA-N
MW2651.51 g/mol
LogP12.50
Rot. Bonds92

About dodecakis(octanoic acid);decakis(propane-1,2,3-triol)

dodecakis(octanoic acid);decakis(propane-1,2,3-triol) (PubChem CID 173131285) has the molecular formula C126H272O54 and a molecular weight of 2651.51 g/mol. Its IUPAC name is dodecakis(octanoic acid);decakis(propane-1,2,3-triol).

Molecular Properties

Compound Namedodecakis(octanoic acid);decakis(propane-1,2,3-triol)
PubChem CID173131285
Molecular FormulaC126H272O54
Molecular Weight2651.51 g/mol
Exact Mass2649.85
IUPAC Namedodecakis(octanoic acid);decakis(propane-1,2,3-triol)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/12C8H16O2.10C3H8O3/c12*1-2-3-4-5-6-7-8(9)10;10*4-1-3(6)2-5/h12*2-7H2,1H3,(H,9,10);10*3-6H,1-2H2
InChIKeyFZYJPOUTFRRVIV-UHFFFAOYSA-N
XLogP12.50
TPSA1054.50 Ų
H-Bond Donors42
H-Bond Acceptors42
Rotatable Bonds92
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002651.51
LogP ≤ 512.50
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1042

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
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 dodecakis(octanoic acid);decakis(propane-1,2,3-triol)?
The IUPAC name of dodecakis(octanoic acid);decakis(propane-1,2,3-triol) (CID 173131285) is dodecakis(octanoic acid);decakis(propane-1,2,3-triol).
What is the SMILES notation for dodecakis(octanoic acid);decakis(propane-1,2,3-triol)?
The canonical SMILES for dodecakis(octanoic acid);decakis(propane-1,2,3-triol) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of dodecakis(octanoic acid);decakis(propane-1,2,3-triol)?
The InChIKey is FZYJPOUTFRRVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/12C8H16O2.10C3H8O3/c12*1-2-3-4-5-6-7-8(9)10;10*4-1-3(6)2-5/h12*2-7H2,1H3,(H,9,10);10*3-6H,1-2H2.
What are the key properties of dodecakis(octanoic acid);decakis(propane-1,2,3-triol)?
dodecakis(octanoic acid);decakis(propane-1,2,3-triol) has a molecular weight of 2651.51 g/mol, XLogP of 12.50, 92 rotatable bonds, 42 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(octanoic acid);decakis(propane-1,2,3-triol) is sourced from PubChem (CID 173131285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).