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

C8H18O5 — CID 66692597

IUPAC2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate
SMILESCC(CO)(CO)C1(CO)CCO1.O
InChIInChI=1S/C8H16O4.H2O/c1-7(4-9,5-10)8(6-11)2-3-12-8;/h9-11H,2-6H2,1H3;1H2
InChIKeyAFKVAHJTJTUWMN-UHFFFAOYSA-N
MW194.23 g/mol
LogP-1.70
Rot. Bonds4

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

2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate (PubChem CID 66692597) has the molecular formula C8H18O5 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate
PubChem CID66692597
Molecular FormulaC8H18O5
Molecular Weight194.23 g/mol
Exact Mass194.12
IUPAC Name2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate
SMILESCC(CO)(CO)C1(CO)CCO1.O
InChIInChI=1S/C8H16O4.H2O/c1-7(4-9,5-10)8(6-11)2-3-12-8;/h9-11H,2-6H2,1H3;1H2
InChIKeyAFKVAHJTJTUWMN-UHFFFAOYSA-N
XLogP-1.70
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-1.70
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;hydrate?
The IUPAC name of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate (CID 66692597) is 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate.
What is the SMILES notation for 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate?
The canonical SMILES for 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate is CC(CO)(CO)C1(CO)CCO1.O.
What is the InChIKey of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate?
The InChIKey is AFKVAHJTJTUWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.H2O/c1-7(4-9,5-10)8(6-11)2-3-12-8;/h9-11H,2-6H2,1H3;1H2.
What are the key properties of 2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate?
2-[2-(hydroxymethyl)oxetan-2-yl]-2-methylpropane-1,3-diol;hydrate has a molecular weight of 194.23 g/mol, XLogP of -1.70, 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;hydrate is sourced from PubChem (CID 66692597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).