2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal

C21H30O4 — CID 54362927

IUPAC2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal
SMILESCOC1OC(=O)C=C1CCC=C(C=O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-16(2)8-5-9-17(3)10-6-11-18(15-22)12-7-13-19-14-20(23)25-21(19)24-4/h8,10,12,14-15,21H,5-7,9,11,13H2,1-4H3
InChIKeyUNTNBWGFXHJYHY-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.82
Rot. Bonds11

About 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal

2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal (PubChem CID 54362927) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal.

Molecular Properties

Compound Name2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal
PubChem CID54362927
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal
SMILESCOC1OC(=O)C=C1CCC=C(C=O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H30O4/c1-16(2)8-5-9-17(3)10-6-11-18(15-22)12-7-13-19-14-20(23)25-21(19)24-4/h8,10,12,14-15,21H,5-7,9,11,13H2,1-4H3
InChIKeyUNTNBWGFXHJYHY-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal?
The IUPAC name of 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal (CID 54362927) is 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal.
What is the SMILES notation for 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal?
The canonical SMILES for 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal is COC1OC(=O)C=C1CCC=C(C=O)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal?
The InChIKey is UNTNBWGFXHJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-16(2)8-5-9-17(3)10-6-11-18(15-22)12-7-13-19-14-20(23)25-21(19)24-4/h8,10,12,14-15,21H,5-7,9,11,13H2,1-4H3.
What are the key properties of 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal?
2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal has a molecular weight of 346.47 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal is sourced from PubChem (CID 54362927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).