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

C5H10O3 — CID 71406185

IUPAC2-methylbut-3-ene-1,2,3-triol
SMILESC=C(O)C(C)(O)CO
InChIInChI=1S/C5H10O3/c1-4(7)5(2,8)3-6/h6-8H,1,3H2,2H3
InChIKeyYXPJRFSYSVRDQI-UHFFFAOYSA-N
MW118.13 g/mol
LogP-0.20
Rot. Bonds2

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

2-methylbut-3-ene-1,2,3-triol (PubChem CID 71406185) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 2-methylbut-3-ene-1,2,3-triol.

Molecular Properties

Compound Name2-methylbut-3-ene-1,2,3-triol
PubChem CID71406185
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name2-methylbut-3-ene-1,2,3-triol
SMILESC=C(O)C(C)(O)CO
InChIInChI=1S/C5H10O3/c1-4(7)5(2,8)3-6/h6-8H,1,3H2,2H3
InChIKeyYXPJRFSYSVRDQI-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 2-methylbut-3-ene-1,2,3-triol?
The IUPAC name of 2-methylbut-3-ene-1,2,3-triol (CID 71406185) is 2-methylbut-3-ene-1,2,3-triol.
What is the SMILES notation for 2-methylbut-3-ene-1,2,3-triol?
The canonical SMILES for 2-methylbut-3-ene-1,2,3-triol is C=C(O)C(C)(O)CO.
What is the InChIKey of 2-methylbut-3-ene-1,2,3-triol?
The InChIKey is YXPJRFSYSVRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-4(7)5(2,8)3-6/h6-8H,1,3H2,2H3.
What are the key properties of 2-methylbut-3-ene-1,2,3-triol?
2-methylbut-3-ene-1,2,3-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 2-methylbut-3-ene-1,2,3-triol is sourced from PubChem (CID 71406185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).