2-(hydroxymethyl)-2-methylpropane-1,3-diol

C15H36O9 — CID 118432348

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CC(CO)(CO)CO.CC(CO)(CO)CO
InChIInChI=1S/3C5H12O3/c3*1-5(2-6,3-7)4-8/h3*6-8H,2-4H2,1H3
InChIKeyLBLDNXBPKZOFJQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP-3.09
Rot. Bonds9

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol

2-(hydroxymethyl)-2-methylpropane-1,3-diol (PubChem CID 118432348) has the molecular formula C15H36O9 and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol
PubChem CID118432348
Molecular FormulaC15H36O9
Molecular Weight360.44 g/mol
Exact Mass360.24
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CO.CC(CO)(CO)CO.CC(CO)(CO)CO
InChIInChI=1S/3C5H12O3/c3*1-5(2-6,3-7)4-8/h3*6-8H,2-4H2,1H3
InChIKeyLBLDNXBPKZOFJQ-UHFFFAOYSA-N
XLogP-3.09
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 5-3.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol (CID 118432348) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol is CC(CO)(CO)CO.CC(CO)(CO)CO.CC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol?
The InChIKey is LBLDNXBPKZOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H12O3/c3*1-5(2-6,3-7)4-8/h3*6-8H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol?
2-(hydroxymethyl)-2-methylpropane-1,3-diol has a molecular weight of 360.44 g/mol, XLogP of -3.09, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 118432348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).