2-ethenyl-2-(hydroxymethyl)propane-1,3-diol

C6H12O3 — CID 21187086

IUPAC2-ethenyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC(CO)(CO)CO
InChIInChI=1S/C6H12O3/c1-2-6(3-7,4-8)5-9/h2,7-9H,1,3-5H2
InChIKeyJWOACSMESNKGGJ-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.86
Rot. Bonds4

About 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol

2-ethenyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 21187086) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethenyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID21187086
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-ethenyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC(CO)(CO)CO
InChIInChI=1S/C6H12O3/c1-2-6(3-7,4-8)5-9/h2,7-9H,1,3-5H2
InChIKeyJWOACSMESNKGGJ-UHFFFAOYSA-N
XLogP-0.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol (CID 21187086) is 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol is C=CC(CO)(CO)CO.
What is the InChIKey of 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is JWOACSMESNKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-6(3-7,4-8)5-9/h2,7-9H,1,3-5H2.
What are the key properties of 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol?
2-ethenyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 132.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 21187086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).