tetrakis(hexanoic acid);bis(propane-1,2,3-triol)

C30H64O14 — CID 173047943

IUPACtetrakis(hexanoic acid);bis(propane-1,2,3-triol)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C6H12O2.2C3H8O3/c4*1-2-3-4-5-6(7)8;2*4-1-3(6)2-5/h4*2-5H2,1H3,(H,7,8);2*3-6H,1-2H2
InChIKeyOOMFIIAKDKWFQI-UHFFFAOYSA-N
MW648.83 g/mol
LogP3.27
Rot. Bonds20

About tetrakis(hexanoic acid);bis(propane-1,2,3-triol)

tetrakis(hexanoic acid);bis(propane-1,2,3-triol) (PubChem CID 173047943) has the molecular formula C30H64O14 and a molecular weight of 648.83 g/mol. Its IUPAC name is tetrakis(hexanoic acid);bis(propane-1,2,3-triol).

Molecular Properties

Compound Nametetrakis(hexanoic acid);bis(propane-1,2,3-triol)
PubChem CID173047943
Molecular FormulaC30H64O14
Molecular Weight648.83 g/mol
Exact Mass648.43
IUPAC Nametetrakis(hexanoic acid);bis(propane-1,2,3-triol)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/4C6H12O2.2C3H8O3/c4*1-2-3-4-5-6(7)8;2*4-1-3(6)2-5/h4*2-5H2,1H3,(H,7,8);2*3-6H,1-2H2
InChIKeyOOMFIIAKDKWFQI-UHFFFAOYSA-N
XLogP3.27
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 53.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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
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

Frequently Asked Questions

What is the IUPAC name of tetrakis(hexanoic acid);bis(propane-1,2,3-triol)?
The IUPAC name of tetrakis(hexanoic acid);bis(propane-1,2,3-triol) (CID 173047943) is tetrakis(hexanoic acid);bis(propane-1,2,3-triol).
What is the SMILES notation for tetrakis(hexanoic acid);bis(propane-1,2,3-triol)?
The canonical SMILES for tetrakis(hexanoic acid);bis(propane-1,2,3-triol) is CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of tetrakis(hexanoic acid);bis(propane-1,2,3-triol)?
The InChIKey is OOMFIIAKDKWFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H12O2.2C3H8O3/c4*1-2-3-4-5-6(7)8;2*4-1-3(6)2-5/h4*2-5H2,1H3,(H,7,8);2*3-6H,1-2H2.
What are the key properties of tetrakis(hexanoic acid);bis(propane-1,2,3-triol)?
tetrakis(hexanoic acid);bis(propane-1,2,3-triol) has a molecular weight of 648.83 g/mol, XLogP of 3.27, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hexanoic acid);bis(propane-1,2,3-triol) is sourced from PubChem (CID 173047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).