4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one

C11H14O3 — CID 54679299

IUPAC4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
SMILESCC(C)=CCc1c(O)cc(C)oc1=O
InChIInChI=1S/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3
InChIKeyCOFJZDUAVQUGRU-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.16
Rot. Bonds2

About 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one

4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one (PubChem CID 54679299) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
PubChem CID54679299
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
SMILESCC(C)=CCc1c(O)cc(C)oc1=O
InChIInChI=1S/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3
InChIKeyCOFJZDUAVQUGRU-UHFFFAOYSA-N
XLogP2.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one (CID 54679299) is 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one is CC(C)=CCc1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one?
The InChIKey is COFJZDUAVQUGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)4-5-9-10(12)6-8(3)14-11(9)13/h4,6,12H,5H2,1-3H3.
What are the key properties of 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one?
4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one is sourced from PubChem (CID 54679299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).