4-hydroxy-6-methyl-3-nonanoylpyran-2-one

C15H22O4 — CID 54710000

IUPAC4-hydroxy-6-methyl-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-12(16)14-13(17)10-11(2)19-15(14)18/h10,17H,3-9H2,1-2H3
InChIKeyBQGITTLXFNRARZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.59
Rot. Bonds8

About 4-hydroxy-6-methyl-3-nonanoylpyran-2-one

4-hydroxy-6-methyl-3-nonanoylpyran-2-one (PubChem CID 54710000) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-nonanoylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-nonanoylpyran-2-one
PubChem CID54710000
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-hydroxy-6-methyl-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-12(16)14-13(17)10-11(2)19-15(14)18/h10,17H,3-9H2,1-2H3
InChIKeyBQGITTLXFNRARZ-UHFFFAOYSA-N
XLogP3.59
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-nonanoylpyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-nonanoylpyran-2-one (CID 54710000) is 4-hydroxy-6-methyl-3-nonanoylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-nonanoylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-nonanoylpyran-2-one is CCCCCCCCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-nonanoylpyran-2-one?
The InChIKey is BQGITTLXFNRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-12(16)14-13(17)10-11(2)19-15(14)18/h10,17H,3-9H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-nonanoylpyran-2-one?
4-hydroxy-6-methyl-3-nonanoylpyran-2-one has a molecular weight of 266.34 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-nonanoylpyran-2-one is sourced from PubChem (CID 54710000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).