methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate

C16H20O3 — CID 23425129

IUPACmethyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)OC)co1
InChIInChI=1S/C16H20O3/c1-5-12(2)7-6-8-13(3)9-15-10-14(11-19-15)16(17)18-4/h5,7,9-11H,1,6,8H2,2-4H3/b12-7-,13-9+
InChIKeySOGGMEVKELOHJA-KOPDLMNGSA-N
MW260.33 g/mol
LogP4.38
Rot. Bonds6

About methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate

methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate (PubChem CID 23425129) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate
PubChem CID23425129
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)OC)co1
InChIInChI=1S/C16H20O3/c1-5-12(2)7-6-8-13(3)9-15-10-14(11-19-15)16(17)18-4/h5,7,9-11H,1,6,8H2,2-4H3/b12-7-,13-9+
InChIKeySOGGMEVKELOHJA-KOPDLMNGSA-N
XLogP4.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate (CID 23425129) is methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate is C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)OC)co1.
What is the InChIKey of methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate?
The InChIKey is SOGGMEVKELOHJA-KOPDLMNGSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-12(2)7-6-8-13(3)9-15-10-14(11-19-15)16(17)18-4/h5,7,9-11H,1,6,8H2,2-4H3/b12-7-,13-9+.
What are the key properties of methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate?
methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylate is sourced from PubChem (CID 23425129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).