1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one

C9H14O3 — CID 103446057

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=COCCC1
InChIInChI=1S/C9H14O3/c1-9(2,11)8(10)7-4-3-5-12-6-7/h6,11H,3-5H2,1-2H3
InChIKeyZXUOBEPJKJZPKQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds2

About 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one

1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one (PubChem CID 103446057) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one
PubChem CID103446057
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)C1=COCCC1
InChIInChI=1S/C9H14O3/c1-9(2,11)8(10)7-4-3-5-12-6-7/h6,11H,3-5H2,1-2H3
InChIKeyZXUOBEPJKJZPKQ-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one (CID 103446057) is 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is ZXUOBEPJKJZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,11)8(10)7-4-3-5-12-6-7/h6,11H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 103446057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).