1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate

C19H32O5 — CID 15037131

IUPAC1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=CC(O)OC1=O
InChIInChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-18(21)24-19(16)22/h14,17-18,21H,3-13H2,1-2H3
InChIKeyZBLXEQOFVSVZQJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.03
Rot. Bonds13

About 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate

1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate (PubChem CID 15037131) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate
PubChem CID15037131
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=CC(O)OC1=O
InChIInChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-18(21)24-19(16)22/h14,17-18,21H,3-13H2,1-2H3
InChIKeyZBLXEQOFVSVZQJ-UHFFFAOYSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate?
The IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate (CID 15037131) is 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate.
What is the SMILES notation for 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate?
The canonical SMILES for 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)C1=CC(O)OC1=O.
What is the InChIKey of 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate?
The InChIKey is ZBLXEQOFVSVZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(23-15(2)20)16-14-18(21)24-19(16)22/h14,17-18,21H,3-13H2,1-2H3.
What are the key properties of 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate?
1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate has a molecular weight of 340.46 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-oxo-2H-furan-4-yl)tridecyl acetate is sourced from PubChem (CID 15037131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).