4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

C9H14O3 — CID 10352117

IUPAC4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESCC(C)(C)OC1=CC(=O)C1(C)O
InChIInChI=1S/C9H14O3/c1-8(2,3)12-7-5-6(10)9(7,4)11/h5,11H,1-4H3
InChIKeyZBTNVIWPUOBTST-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one

4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (PubChem CID 10352117) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
PubChem CID10352117
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
SMILESCC(C)(C)OC1=CC(=O)C1(C)O
InChIInChI=1S/C9H14O3/c1-8(2,3)12-7-5-6(10)9(7,4)11/h5,11H,1-4H3
InChIKeyZBTNVIWPUOBTST-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one (CID 10352117) is 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is CC(C)(C)OC1=CC(=O)C1(C)O.
What is the InChIKey of 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
The InChIKey is ZBTNVIWPUOBTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2,3)12-7-5-6(10)9(7,4)11/h5,11H,1-4H3.
What are the key properties of 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one?
4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one is sourced from PubChem (CID 10352117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).