tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)

C15H40O15 — CID 173016399

IUPACtris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
SMILESCCC(O)(O)O.CCC(O)(O)O.CCC(O)(O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C3H8O3/c2*4-1-3(6)2-5;3*1-2-3(4,5)6/h2*3-6H,1-2H2;3*4-6H,2H2,1H3
InChIKeyOHPQQHUGNFPXSU-UHFFFAOYSA-N
MW460.47 g/mol
LogP-6.25
Rot. Bonds7

About tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)

tris(propane-1,1,1-triol);bis(propane-1,2,3-triol) (PubChem CID 173016399) has the molecular formula C15H40O15 and a molecular weight of 460.47 g/mol. Its IUPAC name is tris(propane-1,1,1-triol);bis(propane-1,2,3-triol).

Molecular Properties

Compound Nametris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
PubChem CID173016399
Molecular FormulaC15H40O15
Molecular Weight460.47 g/mol
Exact Mass460.24
IUPAC Nametris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
SMILESCCC(O)(O)O.CCC(O)(O)O.CCC(O)(O)O.OCC(O)CO.OCC(O)CO
InChIInChI=1S/5C3H8O3/c2*4-1-3(6)2-5;3*1-2-3(4,5)6/h2*3-6H,1-2H2;3*4-6H,2H2,1H3
InChIKeyOHPQQHUGNFPXSU-UHFFFAOYSA-N
XLogP-6.25
TPSA303.45 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.47
LogP ≤ 5-6.25
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 19920877
propane-1,2,3-triol;tetrahydrochloride
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CID 87239797
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
CID 18620333
ethanol;perchloric acid;propane-1,2,3-triol
CID 160891587
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CID 173290324

Frequently Asked Questions

What is the IUPAC name of tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)?
The IUPAC name of tris(propane-1,1,1-triol);bis(propane-1,2,3-triol) (CID 173016399) is tris(propane-1,1,1-triol);bis(propane-1,2,3-triol).
What is the SMILES notation for tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)?
The canonical SMILES for tris(propane-1,1,1-triol);bis(propane-1,2,3-triol) is CCC(O)(O)O.CCC(O)(O)O.CCC(O)(O)O.OCC(O)CO.OCC(O)CO.
What is the InChIKey of tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)?
The InChIKey is OHPQQHUGNFPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/5C3H8O3/c2*4-1-3(6)2-5;3*1-2-3(4,5)6/h2*3-6H,1-2H2;3*4-6H,2H2,1H3.
What are the key properties of tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)?
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol) has a molecular weight of 460.47 g/mol, XLogP of -6.25, 7 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propane-1,1,1-triol);bis(propane-1,2,3-triol) is sourced from PubChem (CID 173016399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).