5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one

C22H40O3 — CID 54684708

IUPAC5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3
InChIKeyBLXCWAINNUGTQE-UHFFFAOYSA-N
MW352.56 g/mol
LogP7.01
Rot. Bonds15

About 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one

5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one (PubChem CID 54684708) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one
PubChem CID54684708
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3
InChIKeyBLXCWAINNUGTQE-UHFFFAOYSA-N
XLogP7.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
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 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one (CID 54684708) is 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one is CCCCCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1.
What is the InChIKey of 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one?
The InChIKey is BLXCWAINNUGTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3.
What are the key properties of 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one?
5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one has a molecular weight of 352.56 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-hydroxy-2-undecyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 54684708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).