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

C14H20O4 — CID 54737100

IUPAC4-hydroxy-6-methyl-3-octanoylpyran-2-one
SMILESCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-7-8-11(15)13-12(16)9-10(2)18-14(13)17/h9,16H,3-8H2,1-2H3
InChIKeyLKDILUBAHONBOL-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.20
Rot. Bonds7

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

4-hydroxy-6-methyl-3-octanoylpyran-2-one (PubChem CID 54737100) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-octanoylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-octanoylpyran-2-one
PubChem CID54737100
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-hydroxy-6-methyl-3-octanoylpyran-2-one
SMILESCCCCCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-7-8-11(15)13-12(16)9-10(2)18-14(13)17/h9,16H,3-8H2,1-2H3
InChIKeyLKDILUBAHONBOL-UHFFFAOYSA-N
XLogP3.20
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.20
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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Related Compounds

Pogostone
CID 54695756
4-Hydroxy-3-nonanoyl-6-octyl-pyran-2-one
CID 54737457
Sch 419560
CID 54710733
6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one
CID 54736658
6-Heptyl-4-hydroxy-3-octanoyl-pyran-2-one
CID 54678949
3-Hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
Agglomerin A
CID 54697845
Violapyrone D
CID 72947853

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-octanoylpyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-octanoylpyran-2-one (CID 54737100) is 4-hydroxy-6-methyl-3-octanoylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-octanoylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-octanoylpyran-2-one is CCCCCCCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-octanoylpyran-2-one?
The InChIKey is LKDILUBAHONBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-7-8-11(15)13-12(16)9-10(2)18-14(13)17/h9,16H,3-8H2,1-2H3.
What are the key properties of 4-hydroxy-6-methyl-3-octanoylpyran-2-one?
4-hydroxy-6-methyl-3-octanoylpyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.20, 7 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-octanoylpyran-2-one is sourced from PubChem (CID 54737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).