ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate

C15H24O5 — CID 54680788

IUPACethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(O)=C1C(=O)OCC
InChIInChI=1S/C15H24O5/c1-3-5-6-7-8-9-10-11-12(14(17)19-4-2)13(16)15(18)20-11/h11,16H,3-10H2,1-2H3
InChIKeyLIOIBJXZMLIXFD-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.04
Rot. Bonds9

About ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate

ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate (PubChem CID 54680788) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate
PubChem CID54680788
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(O)=C1C(=O)OCC
InChIInChI=1S/C15H24O5/c1-3-5-6-7-8-9-10-11-12(14(17)19-4-2)13(16)15(18)20-11/h11,16H,3-10H2,1-2H3
InChIKeyLIOIBJXZMLIXFD-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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 ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate (CID 54680788) is ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate is CCCCCCCCC1OC(=O)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The InChIKey is LIOIBJXZMLIXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-5-6-7-8-9-10-11-12(14(17)19-4-2)13(16)15(18)20-11/h11,16H,3-10H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-octyl-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 54680788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).