(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate

C23H38O6 — CID 70240311

IUPAC(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)21-22(26)20(29-23(21)27)17-28-18(2)24/h20,26H,3-17H2,1-2H3
InChIKeyKSVVYWFYWZBJDR-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.34
Rot. Bonds17

About (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate

(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate (PubChem CID 70240311) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
PubChem CID70240311
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O
InChIInChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)21-22(26)20(29-23(21)27)17-28-18(2)24/h20,26H,3-17H2,1-2H3
InChIKeyKSVVYWFYWZBJDR-UHFFFAOYSA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-oxo-2H-furan-2-yl)methyl acetate?
The IUPAC name of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate (CID 70240311) is (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate.
What is the SMILES notation for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate?
The canonical SMILES for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O.
What is the InChIKey of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate?
The InChIKey is KSVVYWFYWZBJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(25)21-22(26)20(29-23(21)27)17-28-18(2)24/h20,26H,3-17H2,1-2H3.
What are the key properties of (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate?
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate has a molecular weight of 410.55 g/mol, XLogP of 5.34, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate is sourced from PubChem (CID 70240311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).