(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one

C13H14O3 — CID 6449402

IUPAC(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one
SMILESCCCCC1=C/C(=C\c2ccco2)C(=O)O1
InChIInChI=1S/C13H14O3/c1-2-3-5-12-9-10(13(14)16-12)8-11-6-4-7-15-11/h4,6-9H,2-3,5H2,1H3/b10-8+
InChIKeyLSWMNSDAKSDOOU-CSKARUKUSA-N
MW218.25 g/mol
LogP3.29
Rot. Bonds4

About (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one

(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one (PubChem CID 6449402) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one
PubChem CID6449402
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one
SMILESCCCCC1=C/C(=C\c2ccco2)C(=O)O1
InChIInChI=1S/C13H14O3/c1-2-3-5-12-9-10(13(14)16-12)8-11-6-4-7-15-11/h4,6-9H,2-3,5H2,1H3/b10-8+
InChIKeyLSWMNSDAKSDOOU-CSKARUKUSA-N
XLogP3.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one?
The IUPAC name of (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one (CID 6449402) is (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one.
What is the SMILES notation for (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one?
The canonical SMILES for (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one is CCCCC1=C/C(=C\c2ccco2)C(=O)O1.
What is the InChIKey of (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one?
The InChIKey is LSWMNSDAKSDOOU-CSKARUKUSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-3-5-12-9-10(13(14)16-12)8-11-6-4-7-15-11/h4,6-9H,2-3,5H2,1H3/b10-8+.
What are the key properties of (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one?
(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one has a molecular weight of 218.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one is sourced from PubChem (CID 6449402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).