3-decanoyl-4-methoxy-6-octylpyran-2-one

C24H40O4 — CID 54136445

IUPAC3-decanoyl-4-methoxy-6-octylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(OC)cc(CCCCCCCC)oc1=O
InChIInChI=1S/C24H40O4/c1-4-6-8-10-12-14-16-18-21(25)23-22(27-3)19-20(28-24(23)26)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyNYANWTXZLPAPGL-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.87
Rot. Bonds17

About 3-decanoyl-4-methoxy-6-octylpyran-2-one

3-decanoyl-4-methoxy-6-octylpyran-2-one (PubChem CID 54136445) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-decanoyl-4-methoxy-6-octylpyran-2-one.

Molecular Properties

Compound Name3-decanoyl-4-methoxy-6-octylpyran-2-one
PubChem CID54136445
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3-decanoyl-4-methoxy-6-octylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(OC)cc(CCCCCCCC)oc1=O
InChIInChI=1S/C24H40O4/c1-4-6-8-10-12-14-16-18-21(25)23-22(27-3)19-20(28-24(23)26)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyNYANWTXZLPAPGL-UHFFFAOYSA-N
XLogP6.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
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
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
Tenuifolide B
CID 44557421
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxohexyl)-
CID 54721834
4-Hydroxy-6-(2-oxoheptyl)pyran-2-one
CID 54686805
3-Hexadecanoyl-4-hydroxy-5-methylidenefuran-2-one
CID 54703589

Frequently Asked Questions

What is the IUPAC name of 3-decanoyl-4-methoxy-6-octylpyran-2-one?
The IUPAC name of 3-decanoyl-4-methoxy-6-octylpyran-2-one (CID 54136445) is 3-decanoyl-4-methoxy-6-octylpyran-2-one.
What is the SMILES notation for 3-decanoyl-4-methoxy-6-octylpyran-2-one?
The canonical SMILES for 3-decanoyl-4-methoxy-6-octylpyran-2-one is CCCCCCCCCC(=O)c1c(OC)cc(CCCCCCCC)oc1=O.
What is the InChIKey of 3-decanoyl-4-methoxy-6-octylpyran-2-one?
The InChIKey is NYANWTXZLPAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-6-8-10-12-14-16-18-21(25)23-22(27-3)19-20(28-24(23)26)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 3-decanoyl-4-methoxy-6-octylpyran-2-one?
3-decanoyl-4-methoxy-6-octylpyran-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyl-4-methoxy-6-octylpyran-2-one is sourced from PubChem (CID 54136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).