2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol

C9H18O4 — CID 67072001

IUPAC2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol
SMILESCC(CO)C(CO)(CO)C1CCO1
InChIInChI=1S/C9H18O4/c1-7(4-10)9(5-11,6-12)8-2-3-13-8/h7-8,10-12H,2-6H2,1H3
InChIKeyAKDYKVZIFPTFRU-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.63
Rot. Bonds5

About 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol

2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol (PubChem CID 67072001) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol
PubChem CID67072001
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol
SMILESCC(CO)C(CO)(CO)C1CCO1
InChIInChI=1S/C9H18O4/c1-7(4-10)9(5-11,6-12)8-2-3-13-8/h7-8,10-12H,2-6H2,1H3
InChIKeyAKDYKVZIFPTFRU-UHFFFAOYSA-N
XLogP-0.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol (CID 67072001) is 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol is CC(CO)C(CO)(CO)C1CCO1.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol?
The InChIKey is AKDYKVZIFPTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7(4-10)9(5-11,6-12)8-2-3-13-8/h7-8,10-12H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol?
2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol has a molecular weight of 190.24 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-2-(oxetan-2-yl)butane-1,4-diol is sourced from PubChem (CID 67072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).