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

C12H12O3 — CID 6449401

IUPAC(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one
SMILESCCCC1=C/C(=C\c2ccco2)C(=O)O1
InChIInChI=1S/C12H12O3/c1-2-4-11-8-9(12(13)15-11)7-10-5-3-6-14-10/h3,5-8H,2,4H2,1H3/b9-7+
InChIKeyIVKCAFXSVULVAW-VQHVLOKHSA-N
MW204.22 g/mol
LogP2.90
Rot. Bonds3

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

(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one (PubChem CID 6449401) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one.

Molecular Properties

Compound Name(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one
PubChem CID6449401
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one
SMILESCCCC1=C/C(=C\c2ccco2)C(=O)O1
InChIInChI=1S/C12H12O3/c1-2-4-11-8-9(12(13)15-11)7-10-5-3-6-14-10/h3,5-8H,2,4H2,1H3/b9-7+
InChIKeyIVKCAFXSVULVAW-VQHVLOKHSA-N
XLogP2.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.90
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)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one?
The IUPAC name of (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one (CID 6449401) is (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one.
What is the SMILES notation for (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one?
The canonical SMILES for (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one is CCCC1=C/C(=C\c2ccco2)C(=O)O1.
What is the InChIKey of (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one?
The InChIKey is IVKCAFXSVULVAW-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-4-11-8-9(12(13)15-11)7-10-5-3-6-14-10/h3,5-8H,2,4H2,1H3/b9-7+.
What are the key properties of (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one?
(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one has a molecular weight of 204.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one is sourced from PubChem (CID 6449401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).