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

C17H28O5 — CID 15723387

IUPAC1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-15(21-13(2)18)14-12-16(19)22-17(14)20/h12,15,17,20H,3-11H2,1-2H3
InChIKeyBWSXBVDWXSOXRK-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.25
Rot. Bonds11

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

1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate (PubChem CID 15723387) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate.

Molecular Properties

Compound Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate
PubChem CID15723387
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O
InChIInChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-15(21-13(2)18)14-12-16(19)22-17(14)20/h12,15,17,20H,3-11H2,1-2H3
InChIKeyBWSXBVDWXSOXRK-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.25
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)undecyl acetate?
The IUPAC name of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate (CID 15723387) is 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate.
What is the SMILES notation for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate?
The canonical SMILES for 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate is CCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O.
What is the InChIKey of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate?
The InChIKey is BWSXBVDWXSOXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-15(21-13(2)18)14-12-16(19)22-17(14)20/h12,15,17,20H,3-11H2,1-2H3.
What are the key properties of 1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate?
1-(2-hydroxy-5-oxo-2H-furan-3-yl)undecyl acetate has a molecular weight of 312.41 g/mol, XLogP of 3.25, 11 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)undecyl acetate is sourced from PubChem (CID 15723387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).