4-hydroxy-3-(16-methylheptadecyl)pyran-2-one

C23H40O3 — CID 86187765

IUPAC4-hydroxy-3-(16-methylheptadecyl)pyran-2-one
SMILESCC(C)CCCCCCCCCCCCCCCc1c(O)ccoc1=O
InChIInChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3
InChIKeyXEKYYIHOWASTHE-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.01
Rot. Bonds16

About 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one

4-hydroxy-3-(16-methylheptadecyl)pyran-2-one (PubChem CID 86187765) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(16-methylheptadecyl)pyran-2-one
PubChem CID86187765
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name4-hydroxy-3-(16-methylheptadecyl)pyran-2-one
SMILESCC(C)CCCCCCCCCCCCCCCc1c(O)ccoc1=O
InChIInChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3
InChIKeyXEKYYIHOWASTHE-UHFFFAOYSA-N
XLogP7.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-(16-methylheptadecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one (CID 86187765) is 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one is CC(C)CCCCCCCCCCCCCCCc1c(O)ccoc1=O.
What is the InChIKey of 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one?
The InChIKey is XEKYYIHOWASTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3.
What are the key properties of 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one?
4-hydroxy-3-(16-methylheptadecyl)pyran-2-one has a molecular weight of 364.57 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(16-methylheptadecyl)pyran-2-one is sourced from PubChem (CID 86187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).