hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)

C31H64O24Y6 — CID 157481977

IUPAChexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)
SMILESC.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/6C5H10O4.CH4.6Y/c6*1-4(6)3-9-5(7)8-2;;;;;;;/h6*4,6H,3H2,1-2H3;1H4;;;;;;
InChIKeyWIHDXRDNGLOXOT-UHFFFAOYSA-N
MW1354.26 g/mol
LogP1.52
Rot. Bonds12

About hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)

hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium) (PubChem CID 157481977) has the molecular formula C31H64O24Y6 and a molecular weight of 1354.26 g/mol. Its IUPAC name is hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium).

Molecular Properties

Compound Namehexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)
PubChem CID157481977
Molecular FormulaC31H64O24Y6
Molecular Weight1354.26 g/mol
Exact Mass1353.81
IUPAC Namehexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)
SMILESC.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/6C5H10O4.CH4.6Y/c6*1-4(6)3-9-5(7)8-2;;;;;;;/h6*4,6H,3H2,1-2H3;1H4;;;;;;
InChIKeyWIHDXRDNGLOXOT-UHFFFAOYSA-N
XLogP1.52
TPSA334.56 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.26
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
CID 88542811
dimethyl carbonate;methanol;1-methoxycarbonyloxypropan-2-yl methyl carbonate;propane-1,2-diol
CID 161167335
2-hydroxypropyl acetate;mercury
CID 174858394
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
bis(2-(2-hydroxybutoxycarbonyloxy)ethyl methyl carbonate);bis(yttrium)
CID 158570455
tetrakis(2-hydroxyethyl methyl carbonate);methane;tetrakis(yttrium)
CID 158329975
2-hydroxypropyl acetate;methoxyperoxymethane
CID 87580480
1-methoxypropan-2-ol chloride
CID 23303898
ethanol;2-hydroxypropyl acetate
CID 88717262
2-hydroxypropoxycarbonyl(trimethyl)azanium
CID 175444209

Frequently Asked Questions

What is the IUPAC name of hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)?
The IUPAC name of hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium) (CID 157481977) is hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium).
What is the SMILES notation for hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)?
The canonical SMILES for hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium) is C.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.COC(=O)OCC(C)O.[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)?
The InChIKey is WIHDXRDNGLOXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H10O4.CH4.6Y/c6*1-4(6)3-9-5(7)8-2;;;;;;;/h6*4,6H,3H2,1-2H3;1H4;;;;;;.
What are the key properties of hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium)?
hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium) has a molecular weight of 1354.26 g/mol, XLogP of 1.52, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-hydroxypropyl methyl carbonate);methane;hexakis(yttrium) is sourced from PubChem (CID 157481977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).