4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one

C18H28O3 — CID 54732498

IUPAC4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one
SMILESCCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC
InChIInChI=1S/C18H28O3/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(19)14(4)18(20)21-16/h11,19H,5-10,12H2,1-4H3/b13-11+
InChIKeyMIXQIMNQZANDMA-ACCUITESSA-N
MW292.42 g/mol
LogP4.68
Rot. Bonds8

About 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one

4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one (PubChem CID 54732498) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one
PubChem CID54732498
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one
SMILESCCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC
InChIInChI=1S/C18H28O3/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(19)14(4)18(20)21-16/h11,19H,5-10,12H2,1-4H3/b13-11+
InChIKeyMIXQIMNQZANDMA-ACCUITESSA-N
XLogP4.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one (CID 54732498) is 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one is CCCCC/C(C)=C/Cc1oc(=O)c(C)c(O)c1CCC.
What is the InChIKey of 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one?
The InChIKey is MIXQIMNQZANDMA-ACCUITESSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(19)14(4)18(20)21-16/h11,19H,5-10,12H2,1-4H3/b13-11+.
What are the key properties of 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one?
4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one has a molecular weight of 292.42 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-[(E)-3-methyloct-2-enyl]-5-propylpyran-2-one is sourced from PubChem (CID 54732498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).