2-methylbut-3-yn-2-ol

C5H7O+ — CID 21136603

IUPAC2-methylbut-3-yn-2-ol
SMILES[C+]#CC(C)(C)O
InChIInChI=1S/C5H7O/c1-4-5(2,3)6/h6H,2-3H3/q+1
InChIKeyJRQONOQPJVVOJG-UHFFFAOYSA-N
MW83.11 g/mol
LogP0.35
Rot. Bonds

About 2-methylbut-3-yn-2-ol

2-methylbut-3-yn-2-ol (PubChem CID 21136603) has the molecular formula C5H7O+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-methylbut-3-yn-2-ol
PubChem CID21136603
Molecular FormulaC5H7O+
Molecular Weight83.11 g/mol
Exact Mass83.05
IUPAC Name2-methylbut-3-yn-2-ol
SMILES[C+]#CC(C)(C)O
InChIInChI=1S/C5H7O/c1-4-5(2,3)6/h6H,2-3H3/q+1
InChIKeyJRQONOQPJVVOJG-UHFFFAOYSA-N
XLogP0.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-ol?
The IUPAC name of 2-methylbut-3-yn-2-ol (CID 21136603) is 2-methylbut-3-yn-2-ol.
What is the SMILES notation for 2-methylbut-3-yn-2-ol?
The canonical SMILES for 2-methylbut-3-yn-2-ol is [C+]#CC(C)(C)O.
What is the InChIKey of 2-methylbut-3-yn-2-ol?
The InChIKey is JRQONOQPJVVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O/c1-4-5(2,3)6/h6H,2-3H3/q+1.
What are the key properties of 2-methylbut-3-yn-2-ol?
2-methylbut-3-yn-2-ol has a molecular weight of 83.11 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-ol is sourced from PubChem (CID 21136603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).