3-methylbut-3-ene-1,2,4-triol

C5H10O3 — CID 71411333

IUPAC3-methylbut-3-ene-1,2,4-triol
SMILESCC(=CO)C(O)CO
InChIInChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h2,5-8H,3H2,1H3
InChIKeyFVYHKVMWBMOFGS-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.20
Rot. Bonds2

About 3-methylbut-3-ene-1,2,4-triol

3-methylbut-3-ene-1,2,4-triol (PubChem CID 71411333) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 3-methylbut-3-ene-1,2,4-triol.

Molecular Properties

Compound Name3-methylbut-3-ene-1,2,4-triol
PubChem CID71411333
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name3-methylbut-3-ene-1,2,4-triol
SMILESCC(=CO)C(O)CO
InChIInChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h2,5-8H,3H2,1H3
InChIKeyFVYHKVMWBMOFGS-UHFFFAOYSA-N
XLogP-0.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-ene-1,2,4-triol?
The IUPAC name of 3-methylbut-3-ene-1,2,4-triol (CID 71411333) is 3-methylbut-3-ene-1,2,4-triol.
What is the SMILES notation for 3-methylbut-3-ene-1,2,4-triol?
The canonical SMILES for 3-methylbut-3-ene-1,2,4-triol is CC(=CO)C(O)CO.
What is the InChIKey of 3-methylbut-3-ene-1,2,4-triol?
The InChIKey is FVYHKVMWBMOFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-4(2-6)5(8)3-7/h2,5-8H,3H2,1H3.
What are the key properties of 3-methylbut-3-ene-1,2,4-triol?
3-methylbut-3-ene-1,2,4-triol has a molecular weight of 118.13 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-ene-1,2,4-triol is sourced from PubChem (CID 71411333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).