2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one

C9H14O3 — CID 11137555

IUPAC2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one
SMILESCC(C)(C)OC1C=CC(=O)CO1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-5,8H,6H2,1-3H3
InChIKeyUGXXCVHAJRWAJA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one

2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one (PubChem CID 11137555) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one
PubChem CID11137555
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one
SMILESCC(C)(C)OC1C=CC(=O)CO1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-5,8H,6H2,1-3H3
InChIKeyUGXXCVHAJRWAJA-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one (CID 11137555) is 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one is CC(C)(C)OC1C=CC(=O)CO1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one?
The InChIKey is UGXXCVHAJRWAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-5,8H,6H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one?
2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2H-pyran-5-one is sourced from PubChem (CID 11137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).