2,2,5-tris(hydroxymethyl)hexane-1,6-diol

C9H20O5 — CID 22166300

IUPAC2,2,5-tris(hydroxymethyl)hexane-1,6-diol
SMILESOCC(CO)CCC(CO)(CO)CO
InChIInChI=1S/C9H20O5/c10-3-8(4-11)1-2-9(5-12,6-13)7-14/h8,10-14H,1-7H2
InChIKeyCPKPZIDARDYZQD-UHFFFAOYSA-N
MW208.25 g/mol
LogP-1.67
Rot. Bonds8

About 2,2,5-tris(hydroxymethyl)hexane-1,6-diol

2,2,5-tris(hydroxymethyl)hexane-1,6-diol (PubChem CID 22166300) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 2,2,5-tris(hydroxymethyl)hexane-1,6-diol.

Molecular Properties

Compound Name2,2,5-tris(hydroxymethyl)hexane-1,6-diol
PubChem CID22166300
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name2,2,5-tris(hydroxymethyl)hexane-1,6-diol
SMILESOCC(CO)CCC(CO)(CO)CO
InChIInChI=1S/C9H20O5/c10-3-8(4-11)1-2-9(5-12,6-13)7-14/h8,10-14H,1-7H2
InChIKeyCPKPZIDARDYZQD-UHFFFAOYSA-N
XLogP-1.67
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2,5-bis(hydroxymethyl)hexane-1,6-diol
CID 174828696
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)pentane-1,5-diol;propane-1,2,3-triol
CID 174840127
5-(2-hydroxyethoxy)-2,2-bis(hydroxymethyl)hexane-1,6-diol
CID 20523698
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
CID 59269692
CID 59269692
2-(2-cyclopropylethyl)propane-1,3-diol
CID 21414845
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
boric acid;2-(hydroxymethyl)butane-1,4-diol
CID 88776098
2-[2-(dihydroxymethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88669419
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134

Frequently Asked Questions

What is the IUPAC name of 2,2,5-tris(hydroxymethyl)hexane-1,6-diol?
The IUPAC name of 2,2,5-tris(hydroxymethyl)hexane-1,6-diol (CID 22166300) is 2,2,5-tris(hydroxymethyl)hexane-1,6-diol.
What is the SMILES notation for 2,2,5-tris(hydroxymethyl)hexane-1,6-diol?
The canonical SMILES for 2,2,5-tris(hydroxymethyl)hexane-1,6-diol is OCC(CO)CCC(CO)(CO)CO.
What is the InChIKey of 2,2,5-tris(hydroxymethyl)hexane-1,6-diol?
The InChIKey is CPKPZIDARDYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5/c10-3-8(4-11)1-2-9(5-12,6-13)7-14/h8,10-14H,1-7H2.
What are the key properties of 2,2,5-tris(hydroxymethyl)hexane-1,6-diol?
2,2,5-tris(hydroxymethyl)hexane-1,6-diol has a molecular weight of 208.25 g/mol, XLogP of -1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-tris(hydroxymethyl)hexane-1,6-diol is sourced from PubChem (CID 22166300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).