2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one

C9H16O3 — CID 103446079

IUPAC2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one
SMILESCC(C)(O)C(=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-9(2,11)8(10)7-3-5-12-6-4-7/h7,11H,3-6H2,1-2H3
InChIKeyIZDOOEPVINAAOA-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds2

About 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one

2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one (PubChem CID 103446079) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one
PubChem CID103446079
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one
SMILESCC(C)(O)C(=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-9(2,11)8(10)7-3-5-12-6-4-7/h7,11H,3-6H2,1-2H3
InChIKeyIZDOOEPVINAAOA-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one (CID 103446079) is 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one is CC(C)(O)C(=O)C1CCOCC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one?
The InChIKey is IZDOOEPVINAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,11)8(10)7-3-5-12-6-4-7/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one?
2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one has a molecular weight of 172.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 103446079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).