4-hydroxy-6-(11-methyldodecyl)pyran-2-one

C18H30O3 — CID 91825620

IUPAC4-hydroxy-6-(11-methyldodecyl)pyran-2-one
SMILESCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3
InChIKeyZQTOEYIVWCCNSY-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.05
Rot. Bonds11

About 4-hydroxy-6-(11-methyldodecyl)pyran-2-one

4-hydroxy-6-(11-methyldodecyl)pyran-2-one (PubChem CID 91825620) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-hydroxy-6-(11-methyldodecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(11-methyldodecyl)pyran-2-one
PubChem CID91825620
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-hydroxy-6-(11-methyldodecyl)pyran-2-one
SMILESCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1
InChIInChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3
InChIKeyZQTOEYIVWCCNSY-UHFFFAOYSA-N
XLogP5.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.05
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-6-(11-methyldodecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(11-methyldodecyl)pyran-2-one (CID 91825620) is 4-hydroxy-6-(11-methyldodecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(11-methyldodecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(11-methyldodecyl)pyran-2-one is CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(11-methyldodecyl)pyran-2-one?
The InChIKey is ZQTOEYIVWCCNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3.
What are the key properties of 4-hydroxy-6-(11-methyldodecyl)pyran-2-one?
4-hydroxy-6-(11-methyldodecyl)pyran-2-one has a molecular weight of 294.44 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(11-methyldodecyl)pyran-2-one is sourced from PubChem (CID 91825620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).