1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate

C15H24O5 — CID 15663259

IUPAC1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-13(19-11(2)16)12-10-14(17)20-15(12)18/h10,13,15,18H,3-9H2,1-2H3
InChIKeyKIBWVHIZHGMCJU-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.47
Rot. Bonds9

About 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate

1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate (PubChem CID 15663259) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate
PubChem CID15663259
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-13(19-11(2)16)12-10-14(17)20-15(12)18/h10,13,15,18H,3-9H2,1-2H3
InChIKeyKIBWVHIZHGMCJU-UHFFFAOYSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.47
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-3-yl)nonyl acetate?
The IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate (CID 15663259) is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate.
What is the SMILES notation for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate?
The canonical SMILES for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate is CCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate?
The InChIKey is KIBWVHIZHGMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-13(19-11(2)16)12-10-14(17)20-15(12)18/h10,13,15,18H,3-9H2,1-2H3.
What are the key properties of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate?
1-(2-hydroxy-5-oxo-2H-furan-3-yl)nonyl acetate has a molecular weight of 284.35 g/mol, XLogP of 2.47, 9 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-3-yl)nonyl acetate is sourced from PubChem (CID 15663259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).