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

C63H136O23 — CID 162108815

IUPACtetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C12H24O2.5C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5*4-1-3(6)2-5/h4*2-11H2,1H3,(H,13,14);5*3-6H,1-2H2
InChIKeyZFWJWVXBKSIZFP-UHFFFAOYSA-N
MW1261.76 g/mol
LogP7.63
Rot. Bonds50

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

tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol) (PubChem CID 162108815) has the molecular formula C63H136O23 and a molecular weight of 1261.76 g/mol. Its IUPAC name is tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol).

Molecular Properties

Compound Nametetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
PubChem CID162108815
Molecular FormulaC63H136O23
Molecular Weight1261.76 g/mol
Exact Mass1260.95
IUPAC Nametetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C12H24O2.5C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5*4-1-3(6)2-5/h4*2-11H2,1H3,(H,13,14);5*3-6H,1-2H2
InChIKeyZFWJWVXBKSIZFP-UHFFFAOYSA-N
XLogP7.63
TPSA452.65 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.76
LogP ≤ 57.63
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

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
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 tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)?
The IUPAC name of tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol) (CID 162108815) is tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol).
What is the SMILES notation for tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)?
The canonical SMILES for tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol) is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)?
The InChIKey is ZFWJWVXBKSIZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H24O2.5C3H8O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;5*4-1-3(6)2-5/h4*2-11H2,1H3,(H,13,14);5*3-6H,1-2H2.
What are the key properties of tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)?
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol) has a molecular weight of 1261.76 g/mol, XLogP of 7.63, 50 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol) is sourced from PubChem (CID 162108815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).