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

C74H160O26 — CID 161223190

IUPAChexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C14H28O2.6C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;6*4-1-3(6)2-5/h4*2-13H2,1H3,(H,15,16);6*3-6H,1-2H2
InChIKeyUXUBBHXMUVXSTA-UHFFFAOYSA-N
MW1466.07 g/mol
LogP9.08
Rot. Bonds60

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

hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid) (PubChem CID 161223190) has the molecular formula C74H160O26 and a molecular weight of 1466.07 g/mol. Its IUPAC name is hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid).

Molecular Properties

Compound Namehexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
PubChem CID161223190
Molecular FormulaC74H160O26
Molecular Weight1466.07 g/mol
Exact Mass1465.12
IUPAC Namehexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C14H28O2.6C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;6*4-1-3(6)2-5/h4*2-13H2,1H3,(H,15,16);6*3-6H,1-2H2
InChIKeyUXUBBHXMUVXSTA-UHFFFAOYSA-N
XLogP9.08
TPSA513.34 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds60
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001466.07
LogP ≤ 59.08
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

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
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 hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)?
The IUPAC name of hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid) (CID 161223190) is hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid).
What is the SMILES notation for hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)?
The canonical SMILES for hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid) is CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=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 hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)?
The InChIKey is UXUBBHXMUVXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H28O2.6C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;6*4-1-3(6)2-5/h4*2-13H2,1H3,(H,15,16);6*3-6H,1-2H2.
What are the key properties of hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)?
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid) has a molecular weight of 1466.07 g/mol, XLogP of 9.08, 60 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid) is sourced from PubChem (CID 161223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).