2,2-bis(hydroxymethoxymethyl)butoxymethanol

C9H20O6 — CID 126644173

IUPAC2,2-bis(hydroxymethoxymethyl)butoxymethanol
SMILESCCC(COCO)(COCO)COCO
InChIInChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3
InChIKeyKJCSNCGZPDDYEE-UHFFFAOYSA-N
MW224.25 g/mol
LogP-0.72
Rot. Bonds10

About 2,2-bis(hydroxymethoxymethyl)butoxymethanol

2,2-bis(hydroxymethoxymethyl)butoxymethanol (PubChem CID 126644173) has the molecular formula C9H20O6 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2,2-bis(hydroxymethoxymethyl)butoxymethanol.

Molecular Properties

Compound Name2,2-bis(hydroxymethoxymethyl)butoxymethanol
PubChem CID126644173
Molecular FormulaC9H20O6
Molecular Weight224.25 g/mol
Exact Mass224.13
IUPAC Name2,2-bis(hydroxymethoxymethyl)butoxymethanol
SMILESCCC(COCO)(COCO)COCO
InChIInChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3
InChIKeyKJCSNCGZPDDYEE-UHFFFAOYSA-N
XLogP-0.72
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
CID 58841248
CID 58841248
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
2-ethyl-2-(methoxymethoxymethyl)propane-1,3-diol
CID 15066032
1-bromo-2-(bromomethyl)-2-(ethoxymethyl)butane
CID 103985337
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butoxy]methyl]-2-(prop-2-ynoxymethyl)butan-1-ol
CID 162453886
3-[3-[3-[2-[[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]propoxy]methyl]-2-[[3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]methyl]butoxy]-2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 155644548
2-[2-(2-aminoethoxymethyl)-2-[2,2-bis(2-aminoethoxymethyl)butoxymethyl]butoxy]ethanamine
CID 155605637
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The IUPAC name of 2,2-bis(hydroxymethoxymethyl)butoxymethanol (CID 126644173) is 2,2-bis(hydroxymethoxymethyl)butoxymethanol.
What is the SMILES notation for 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The canonical SMILES for 2,2-bis(hydroxymethoxymethyl)butoxymethanol is CCC(COCO)(COCO)COCO.
What is the InChIKey of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
The InChIKey is KJCSNCGZPDDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6/c1-2-9(3-13-6-10,4-14-7-11)5-15-8-12/h10-12H,2-8H2,1H3.
What are the key properties of 2,2-bis(hydroxymethoxymethyl)butoxymethanol?
2,2-bis(hydroxymethoxymethyl)butoxymethanol has a molecular weight of 224.25 g/mol, XLogP of -0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethoxymethyl)butoxymethanol is sourced from PubChem (CID 126644173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).