ethane;3-hydroxy-5-methylpyran-4-one

C8H12O3 — CID 142212070

IUPACethane;3-hydroxy-5-methylpyran-4-one
SMILESCC.Cc1cocc(O)c1=O
InChIInChI=1S/C6H6O3.C2H6/c1-4-2-9-3-5(7)6(4)8;1-2/h2-3,7H,1H3;1-2H3
InChIKeyCDJSIYXIGNMSKD-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.68
Rot. Bonds

About ethane;3-hydroxy-5-methylpyran-4-one

ethane;3-hydroxy-5-methylpyran-4-one (PubChem CID 142212070) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethane;3-hydroxy-5-methylpyran-4-one.

Molecular Properties

Compound Nameethane;3-hydroxy-5-methylpyran-4-one
PubChem CID142212070
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethane;3-hydroxy-5-methylpyran-4-one
SMILESCC.Cc1cocc(O)c1=O
InChIInChI=1S/C6H6O3.C2H6/c1-4-2-9-3-5(7)6(4)8;1-2/h2-3,7H,1H3;1-2H3
InChIKeyCDJSIYXIGNMSKD-UHFFFAOYSA-N
XLogP1.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5-methyl-4H-pyran-4-one
CID 12399789
3-Hydroxy-2,5-dimethylpyran-4-one
CID 14753405
5-Hydroxy-2,3-dimethylpyran-4-one
CID 14753406
2-Ethyl-3-hydroxy-5-methylpyran-4-one
CID 14753407
2-Acetyl-3-hydroxy-5-methylpyran-4-one
CID 20457249
3-Ethyl-5-hydroxypyran-4-one
CID 59637395
3-Hydroxy-5-propan-2-ylpyran-4-one
CID 59798369
Formaldehyde;5-hydroxy-2,3-dimethylpyran-4-one
CID 90719006
2,5-Diethyl-3-hydroxypyran-4-one
CID 141697843
(1Z)-4-hydroxy-1-methoxy-2-methylpenta-1,4-dien-3-one
CID 143263207
(5-Methyl-4-oxopyran-3-yl)oxidanium
CID 147998315
(4-Oxo-5-propan-2-ylpyran-3-yl)oxidanium
CID 148767648

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-5-methylpyran-4-one?
The IUPAC name of ethane;3-hydroxy-5-methylpyran-4-one (CID 142212070) is ethane;3-hydroxy-5-methylpyran-4-one.
What is the SMILES notation for ethane;3-hydroxy-5-methylpyran-4-one?
The canonical SMILES for ethane;3-hydroxy-5-methylpyran-4-one is CC.Cc1cocc(O)c1=O.
What is the InChIKey of ethane;3-hydroxy-5-methylpyran-4-one?
The InChIKey is CDJSIYXIGNMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C2H6/c1-4-2-9-3-5(7)6(4)8;1-2/h2-3,7H,1H3;1-2H3.
What are the key properties of ethane;3-hydroxy-5-methylpyran-4-one?
ethane;3-hydroxy-5-methylpyran-4-one has a molecular weight of 156.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-5-methylpyran-4-one is sourced from PubChem (CID 142212070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).