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

C16H26O5 — CID 59180467

IUPACethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OC)=C1C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-6-7-8-9-10-11-12-13(15(17)20-5-2)14(19-3)16(18)21-12/h12H,4-11H2,1-3H3
InChIKeyCFXDUXSQYFHCND-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.13
Rot. Bonds10

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

ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate (PubChem CID 59180467) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate
PubChem CID59180467
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OC)=C1C(=O)OCC
InChIInChI=1S/C16H26O5/c1-4-6-7-8-9-10-11-12-13(15(17)20-5-2)14(19-3)16(18)21-12/h12H,4-11H2,1-3H3
InChIKeyCFXDUXSQYFHCND-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
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-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate (CID 59180467) is ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate is CCCCCCCCC1OC(=O)C(OC)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The InChIKey is CFXDUXSQYFHCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-6-7-8-9-10-11-12-13(15(17)20-5-2)14(19-3)16(18)21-12/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 59180467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).