2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol

C15H34O9 — CID 161328567

IUPAC2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O6.C5H12O3/c1-9(2-11,3-12)7-16-8-10(4-13,5-14)6-15;1-5(2-6,3-7)4-8/h11-15H,2-8H2,1H3;6-8H,2-4H2,1H3
InChIKeyVLCKEDSTFOICGF-UHFFFAOYSA-N
MW358.43 g/mol
LogP-3.07
Rot. Bonds12

About 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol

2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol (PubChem CID 161328567) has the molecular formula C15H34O9 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
PubChem CID161328567
Molecular FormulaC15H34O9
Molecular Weight358.43 g/mol
Exact Mass358.22
IUPAC Name2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O6.C5H12O3/c1-9(2-11,3-12)7-16-8-10(4-13,5-14)6-15;1-5(2-6,3-7)4-8/h11-15H,2-8H2,1H3;6-8H,2-4H2,1H3
InChIKeyVLCKEDSTFOICGF-UHFFFAOYSA-N
XLogP-3.07
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
2-(ethoxymethyl)-2-ethylpropane-1,3-diol;2-(ethoxymethyl)-2-methylpropane-1,3-diol;methane
CID 160847365
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2-(hydroxymethyl)-2-(2,2,3-trimethylbutoxymethyl)propane-1,3-diol
CID 123831120
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 167106238
1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175690399
hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87123368
azane;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 88666778
2-(fluoromethoxymethyl)-2-methylpropane-1,3-diol;2-methyl-2-(2,2,2-trifluoroethoxymethyl)propane-1,3-diol;tetrafluoromethane
CID 159500657
ethoxyethane;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 21464807

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol (CID 161328567) is 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CO.CC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The InChIKey is VLCKEDSTFOICGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6.C5H12O3/c1-9(2-11,3-12)7-16-8-10(4-13,5-14)6-15;1-5(2-6,3-7)4-8/h11-15H,2-8H2,1H3;6-8H,2-4H2,1H3.
What are the key properties of 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol?
2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol has a molecular weight of 358.43 g/mol, XLogP of -3.07, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 161328567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).