4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one

C12H18O3 — CID 146682345

IUPAC4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1c(CCC(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C12H18O3/c1-7(2)5-6-10-8(3)11(13)9(4)12(14)15-10/h7,13H,5-6H2,1-4H3
InChIKeyPKMIDZHKFKLNCV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.55
Rot. Bonds3

About 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one

4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 146682345) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one
PubChem CID146682345
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1c(CCC(C)C)oc(=O)c(C)c1O
InChIInChI=1S/C12H18O3/c1-7(2)5-6-10-8(3)11(13)9(4)12(14)15-10/h7,13H,5-6H2,1-4H3
InChIKeyPKMIDZHKFKLNCV-UHFFFAOYSA-N
XLogP2.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one (CID 146682345) is 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one is Cc1c(CCC(C)C)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one?
The InChIKey is PKMIDZHKFKLNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)5-6-10-8(3)11(13)9(4)12(14)15-10/h7,13H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one?
4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 146682345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).