2-methylprop-2-ene-1,1,1-triol

C4H8O3 — CID 14026294

IUPAC2-methylprop-2-ene-1,1,1-triol
SMILESC=C(C)C(O)(O)O
InChIInChI=1S/C4H8O3/c1-3(2)4(5,6)7/h5-7H,1H2,2H3
InChIKeyXXLHVVJUUVUKMR-UHFFFAOYSA-N
MW104.11 g/mol
LogP-0.81
Rot. Bonds1

About 2-methylprop-2-ene-1,1,1-triol

2-methylprop-2-ene-1,1,1-triol (PubChem CID 14026294) has the molecular formula C4H8O3 and a molecular weight of 104.11 g/mol. Its IUPAC name is 2-methylprop-2-ene-1,1,1-triol.

Molecular Properties

Compound Name2-methylprop-2-ene-1,1,1-triol
PubChem CID14026294
Molecular FormulaC4H8O3
Molecular Weight104.11 g/mol
Exact Mass104.05
IUPAC Name2-methylprop-2-ene-1,1,1-triol
SMILESC=C(C)C(O)(O)O
InChIInChI=1S/C4H8O3/c1-3(2)4(5,6)7/h5-7H,1H2,2H3
InChIKeyXXLHVVJUUVUKMR-UHFFFAOYSA-N
XLogP-0.81
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-ene-1,1,1-triol?
The IUPAC name of 2-methylprop-2-ene-1,1,1-triol (CID 14026294) is 2-methylprop-2-ene-1,1,1-triol.
What is the SMILES notation for 2-methylprop-2-ene-1,1,1-triol?
The canonical SMILES for 2-methylprop-2-ene-1,1,1-triol is C=C(C)C(O)(O)O.
What is the InChIKey of 2-methylprop-2-ene-1,1,1-triol?
The InChIKey is XXLHVVJUUVUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3(2)4(5,6)7/h5-7H,1H2,2H3.
What are the key properties of 2-methylprop-2-ene-1,1,1-triol?
2-methylprop-2-ene-1,1,1-triol has a molecular weight of 104.11 g/mol, XLogP of -0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-ene-1,1,1-triol is sourced from PubChem (CID 14026294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).