2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol

C8H16O4 — CID 66692598

IUPAC2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)C1(CO)CCO1
InChIInChI=1S/C8H16O4/c1-7(4-9,5-10)8(6-11)2-3-12-8/h9-11H,2-6H2,1H3
InChIKeyRQAQBAMYMHWPLV-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.87
Rot. Bonds4

About 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol

2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol (PubChem CID 66692598) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol
PubChem CID66692598
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)C1(CO)CCO1
InChIInChI=1S/C8H16O4/c1-7(4-9,5-10)8(6-11)2-3-12-8/h9-11H,2-6H2,1H3
InChIKeyRQAQBAMYMHWPLV-UHFFFAOYSA-N
XLogP-0.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol (CID 66692598) is 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol is CC(CO)(CO)C1(CO)CCO1.
What is the InChIKey of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol?
The InChIKey is RQAQBAMYMHWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-7(4-9,5-10)8(6-11)2-3-12-8/h9-11H,2-6H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol?
2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol has a molecular weight of 176.21 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 66692598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).