pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)

C105H220O25 — CID 161420599

IUPACpentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C18H36O2.5C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5*4-1-3(6)2-5/h5*2-17H2,1H3,(H,19,20);5*3-6H,1-2H2
InChIKeyVWRHPJKRVXKHBL-UHFFFAOYSA-N
MW1882.89 g/mol
LogP23.32
Rot. Bonds90

About pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)

pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol) (PubChem CID 161420599) has the molecular formula C105H220O25 and a molecular weight of 1882.89 g/mol. Its IUPAC name is pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol).

Molecular Properties

Compound Namepentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
PubChem CID161420599
Molecular FormulaC105H220O25
Molecular Weight1882.89 g/mol
Exact Mass1881.59
IUPAC Namepentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C18H36O2.5C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5*4-1-3(6)2-5/h5*2-17H2,1H3,(H,19,20);5*3-6H,1-2H2
InChIKeyVWRHPJKRVXKHBL-UHFFFAOYSA-N
XLogP23.32
TPSA489.95 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds90
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.89
LogP ≤ 523.32
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

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
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 pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)?
The IUPAC name of pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol) (CID 161420599) is pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol).
What is the SMILES notation for pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)?
The canonical SMILES for pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)?
The InChIKey is VWRHPJKRVXKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H36O2.5C3H8O3/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5*4-1-3(6)2-5/h5*2-17H2,1H3,(H,19,20);5*3-6H,1-2H2.
What are the key properties of pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)?
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol) has a molecular weight of 1882.89 g/mol, XLogP of 23.32, 90 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol) is sourced from PubChem (CID 161420599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).