5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one

C23H42O3 — CID 54711618

IUPAC5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCC1CC(O)=C(CC)C(=O)O1
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-22(24)21(4-2)23(25)26-20/h20,24H,3-19H2,1-2H3
InChIKeyBJKDRVICRAFZGR-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.40
Rot. Bonds16

About 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one

5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one (PubChem CID 54711618) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one
PubChem CID54711618
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCC1CC(O)=C(CC)C(=O)O1
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-22(24)21(4-2)23(25)26-20/h20,24H,3-19H2,1-2H3
InChIKeyBJKDRVICRAFZGR-UHFFFAOYSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.40
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-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one (CID 54711618) is 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCCCC1CC(O)=C(CC)C(=O)O1.
What is the InChIKey of 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is BJKDRVICRAFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-22(24)21(4-2)23(25)26-20/h20,24H,3-19H2,1-2H3.
What are the key properties of 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one?
5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 366.59 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 54711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).