1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol

C8H16O4 — CID 90224438

IUPAC1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol
SMILESCC(O)OC1CCC(CO)OC1
InChIInChI=1S/C8H16O4/c1-6(10)12-8-3-2-7(4-9)11-5-8/h6-10H,2-5H2,1H3
InChIKeyCIMVABPIHBMYMK-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.12
Rot. Bonds3

About 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol

1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol (PubChem CID 90224438) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol
PubChem CID90224438
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol
SMILESCC(O)OC1CCC(CO)OC1
InChIInChI=1S/C8H16O4/c1-6(10)12-8-3-2-7(4-9)11-5-8/h6-10H,2-5H2,1H3
InChIKeyCIMVABPIHBMYMK-UHFFFAOYSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxyoxan-2-yl)methanol
CID 54040462
[(2S,5R)-5-ethoxyoxan-2-yl]methanol
CID 166908026
(5-fluorooxan-2-yl)methanol
CID 90449117
2-methylpropan-1-ol;oxiran-2-ylmethanol
CID 174774669
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794
2-methyl-1-(2-methylpropoxy)propane;oxiran-2-ylmethanol
CID 174542269
[(2S,5R)-5-(tert-butylamino)oxan-2-yl]methanol
CID 177078681
[5-(butoxymethyl)oxan-2-yl]methanol
CID 71178277
N-[6-(hydroxymethyl)oxan-3-yl]acetamide
CID 89371393
3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol
CID 174734254
oxiran-2-ylmethanol;propane
CID 91466926
6-(hydroxymethyl)oxane-3,4-diol;methanol
CID 144823198

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol?
The IUPAC name of 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol (CID 90224438) is 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol.
What is the SMILES notation for 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol?
The canonical SMILES for 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol is CC(O)OC1CCC(CO)OC1.
What is the InChIKey of 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol?
The InChIKey is CIMVABPIHBMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(10)12-8-3-2-7(4-9)11-5-8/h6-10H,2-5H2,1H3.
What are the key properties of 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol?
1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol has a molecular weight of 176.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)oxan-3-yl]oxyethanol is sourced from PubChem (CID 90224438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).