4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid

C8H12O3 — CID 112604298

IUPAC4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid
SMILESCC(C)(C)OCC#CC(=O)O
InChIInChI=1S/C8H12O3/c1-8(2,3)11-6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)
InChIKeyNGDQAPFTBNBKEO-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid

4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid (PubChem CID 112604298) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid
PubChem CID112604298
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid
SMILESCC(C)(C)OCC#CC(=O)O
InChIInChI=1S/C8H12O3/c1-8(2,3)11-6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)
InChIKeyNGDQAPFTBNBKEO-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid (CID 112604298) is 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid is CC(C)(C)OCC#CC(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid?
The InChIKey is NGDQAPFTBNBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2,3)11-6-4-5-7(9)10/h6H2,1-3H3,(H,9,10).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid?
4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]but-2-ynoic acid is sourced from PubChem (CID 112604298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).