2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C16H34O9 — CID 88891736

IUPAC2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C16H34O9/c1-2-14(3-17,4-18)10-24-12-16(8-22,9-23)13-25-11-15(5-19,6-20)7-21/h17-23H,2-13H2,1H3
InChIKeyCMRQOPASJAKKMJ-UHFFFAOYSA-N
MW370.44 g/mol
LogP-2.67
Rot. Bonds16

About 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 88891736) has the molecular formula C16H34O9 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID88891736
Molecular FormulaC16H34O9
Molecular Weight370.44 g/mol
Exact Mass370.22
IUPAC Name2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C16H34O9/c1-2-14(3-17,4-18)10-24-12-16(8-22,9-23)13-25-11-15(5-19,6-20)7-21/h17-23H,2-13H2,1H3
InChIKeyCMRQOPASJAKKMJ-UHFFFAOYSA-N
XLogP-2.67
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
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-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-ethyl-2-(methoxymethoxymethyl)propane-1,3-diol
CID 15066032
2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 167106238
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
CID 159453764
2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
CID 135274617
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
2-(ethoxymethyl)-2-ethylpropane-1,3-diol;2-(ethoxymethyl)-2-methylpropane-1,3-diol;methane
CID 160847365
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2-[[2,2-bis(hydroxymethyl)-3-(2-methylpropoxy)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175404874
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 88891736) is 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CMRQOPASJAKKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O9/c1-2-14(3-17,4-18)10-24-12-16(8-22,9-23)13-25-11-15(5-19,6-20)7-21/h17-23H,2-13H2,1H3.
What are the key properties of 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 370.44 g/mol, XLogP of -2.67, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88891736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).