methyl 2-hydroxy-2-methylbut-3-ynoate

C6H8O3 — CID 86693195

IUPACmethyl 2-hydroxy-2-methylbut-3-ynoate
SMILESC#CC(C)(O)C(=O)OC
InChIInChI=1S/C6H8O3/c1-4-6(2,8)5(7)9-3/h1,8H,2-3H3
InChIKeyKGWOVEWJLPFMKP-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.46
Rot. Bonds1

About methyl 2-hydroxy-2-methylbut-3-ynoate

methyl 2-hydroxy-2-methylbut-3-ynoate (PubChem CID 86693195) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methylbut-3-ynoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methylbut-3-ynoate
PubChem CID86693195
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namemethyl 2-hydroxy-2-methylbut-3-ynoate
SMILESC#CC(C)(O)C(=O)OC
InChIInChI=1S/C6H8O3/c1-4-6(2,8)5(7)9-3/h1,8H,2-3H3
InChIKeyKGWOVEWJLPFMKP-UHFFFAOYSA-N
XLogP-0.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methylbut-3-ynoate?
The IUPAC name of methyl 2-hydroxy-2-methylbut-3-ynoate (CID 86693195) is methyl 2-hydroxy-2-methylbut-3-ynoate.
What is the SMILES notation for methyl 2-hydroxy-2-methylbut-3-ynoate?
The canonical SMILES for methyl 2-hydroxy-2-methylbut-3-ynoate is C#CC(C)(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-2-methylbut-3-ynoate?
The InChIKey is KGWOVEWJLPFMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-6(2,8)5(7)9-3/h1,8H,2-3H3.
What are the key properties of methyl 2-hydroxy-2-methylbut-3-ynoate?
methyl 2-hydroxy-2-methylbut-3-ynoate has a molecular weight of 128.13 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methylbut-3-ynoate is sourced from PubChem (CID 86693195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).