tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol

C39H60O12 — CID 159100623

IUPACtris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol
SMILESCCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/3C6H6O.3C4H8O.3C3H6O2/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2
InChIKeyKDFPGXKIUYKQBW-UHFFFAOYSA-N
MW720.90 g/mol
LogP4.69
Rot. Bonds6

About tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol

tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol (PubChem CID 159100623) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol.

Molecular Properties

Compound Nametris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol
PubChem CID159100623
Molecular FormulaC39H60O12
Molecular Weight720.90 g/mol
Exact Mass720.41
IUPAC Nametris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol
SMILESCCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/3C6H6O.3C4H8O.3C3H6O2/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2
InChIKeyKDFPGXKIUYKQBW-UHFFFAOYSA-N
XLogP4.69
TPSA196.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium;tris(2-ethyloxirane);hydride;molecular hydrogen;tris(oxiran-2-ylmethanol);phenol
CID 158495864
ethoxymethylbenzene;oxiran-2-ylmethanol
CID 174298824
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
oxiran-2-ylmethanol;propane
CID 91466926
bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol
CID 23187370
ethane;bis(2-ethyloxirane);3-phenylpropylbenzene
CID 159337252
ethoxybenzene;2-ethyloxirane
CID 160565923
ethane;ethanol;phenol
CID 90945596
ethane;ethanol;phenol
CID 90921217
ethane-1,2-diol;2-ethyloxirane
CID 23290341
benzene;phenol;propane
CID 157176896
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532

Frequently Asked Questions

What is the IUPAC name of tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol?
The IUPAC name of tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol (CID 159100623) is tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol.
What is the SMILES notation for tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol?
The canonical SMILES for tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol is CCC1CO1.CCC1CO1.CCC1CO1.OCC1CO1.OCC1CO1.OCC1CO1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol?
The InChIKey is KDFPGXKIUYKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6O.3C4H8O.3C3H6O2/c3*7-6-4-2-1-3-5-6;3*1-2-4-3-5-4;3*4-1-3-2-5-3/h3*1-5,7H;3*4H,2-3H2,1H3;3*3-4H,1-2H2.
What are the key properties of tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol?
tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol has a molecular weight of 720.90 g/mol, XLogP of 4.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethyloxirane);tris(oxiran-2-ylmethanol);phenol is sourced from PubChem (CID 159100623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).