3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one

C12H18O3 — CID 163111160

IUPAC3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one
SMILESCCc1c(O)cc(CCC(C)C)oc1=O
InChIInChI=1S/C12H18O3/c1-4-10-11(13)7-9(15-12(10)14)6-5-8(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyMJDJDERKWKTSCK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.50
Rot. Bonds4

About 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one

3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one (PubChem CID 163111160) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one
PubChem CID163111160
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one
SMILESCCc1c(O)cc(CCC(C)C)oc1=O
InChIInChI=1S/C12H18O3/c1-4-10-11(13)7-9(15-12(10)14)6-5-8(2)3/h7-8,13H,4-6H2,1-3H3
InChIKeyMJDJDERKWKTSCK-UHFFFAOYSA-N
XLogP2.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one (CID 163111160) is 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one is CCc1c(O)cc(CCC(C)C)oc1=O.
What is the InChIKey of 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one?
The InChIKey is MJDJDERKWKTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-11(13)7-9(15-12(10)14)6-5-8(2)3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one?
3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 163111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).