4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

C21H36O5 — CID 54685915

IUPAC4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3
InChIKeyKZTSLHQKWLYYAC-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.77
Rot. Bonds16

About 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (PubChem CID 54685915) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
PubChem CID54685915
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3
InChIKeyKZTSLHQKWLYYAC-UHFFFAOYSA-N
XLogP4.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (CID 54685915) is 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is KZTSLHQKWLYYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3.
What are the key properties of 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 368.51 g/mol, XLogP of 4.77, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 54685915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).