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

C5H14O4 — CID 87290889

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate
SMILESCC(CO)(CO)CO.O
InChIInChI=1S/C5H12O3.H2O/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H2
InChIKeyZWUKCDSAMSAZGT-UHFFFAOYSA-N
MW138.16 g/mol
LogP-1.86
Rot. Bonds3

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

2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate (PubChem CID 87290889) has the molecular formula C5H14O4 and a molecular weight of 138.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate
PubChem CID87290889
Molecular FormulaC5H14O4
Molecular Weight138.16 g/mol
Exact Mass138.09
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate
SMILESCC(CO)(CO)CO.O
InChIInChI=1S/C5H12O3.H2O/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H2
InChIKeyZWUKCDSAMSAZGT-UHFFFAOYSA-N
XLogP-1.86
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.16
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate (CID 87290889) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate is CC(CO)(CO)CO.O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate?
The InChIKey is ZWUKCDSAMSAZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.H2O/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H2.
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate has a molecular weight of 138.16 g/mol, XLogP of -1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;hydrate is sourced from PubChem (CID 87290889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).