3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one

C8H12O3 — CID 74109572

IUPAC3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one
SMILESCC(O)C1=CCC(=O)OC1C
InChIInChI=1S/C8H12O3/c1-5(9)7-3-4-8(10)11-6(7)2/h3,5-6,9H,4H2,1-2H3
InChIKeyBKLHBZPYOGCXSX-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds1

About 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one

3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one (PubChem CID 74109572) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one
PubChem CID74109572
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one
SMILESCC(O)C1=CCC(=O)OC1C
InChIInChI=1S/C8H12O3/c1-5(9)7-3-4-8(10)11-6(7)2/h3,5-6,9H,4H2,1-2H3
InChIKeyBKLHBZPYOGCXSX-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(6S)-2-methoxy-6-methyl-3,6-dihydro-2H-pyran-5-yl]ethanol
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2-hydroxy-3-(3-methylbut-2-enyl)-2,5-dihydropyran-6-one
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3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
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3-(1-hydroxyethyl)cyclopent-3-ene-1,2-diol
CID 130129778
(5S)-5-methyloxolane-2,4-dione
CID 67483929
(5R)-5-methyloxolane-2,4-dione
CID 130687098
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one?
The IUPAC name of 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one (CID 74109572) is 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one?
The canonical SMILES for 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one is CC(O)C1=CCC(=O)OC1C.
What is the InChIKey of 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one?
The InChIKey is BKLHBZPYOGCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(9)7-3-4-8(10)11-6(7)2/h3,5-6,9H,4H2,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one?
3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one has a molecular weight of 156.18 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-2-methyl-2,5-dihydropyran-6-one is sourced from PubChem (CID 74109572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).