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

C18H28O7 — CID 59180468

IUPACethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OC(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C18H28O7/c1-4-7-8-9-10-11-12-13-14(16(19)22-5-2)15(17(20)24-13)25-18(21)23-6-3/h13H,4-12H2,1-3H3
InChIKeyOPXGNSJLFWLFRR-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.65
Rot. Bonds11

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

ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate (PubChem CID 59180468) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate
PubChem CID59180468
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OC(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C18H28O7/c1-4-7-8-9-10-11-12-13-14(16(19)22-5-2)15(17(20)24-13)25-18(21)23-6-3/h13H,4-12H2,1-3H3
InChIKeyOPXGNSJLFWLFRR-UHFFFAOYSA-N
XLogP3.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate (CID 59180468) is ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate is CCCCCCCCC1OC(=O)C(OC(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
The InChIKey is OPXGNSJLFWLFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-4-7-8-9-10-11-12-13-14(16(19)22-5-2)15(17(20)24-13)25-18(21)23-6-3/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate?
ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxycarbonyloxy-2-octyl-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 59180468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).