3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene

C20H27FO — CID 144804583

IUPAC3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene
SMILESC=C/C(=C\C(C)=C(/C)C(C)C)C12C=C(OCC)C(F)=CC1C2
InChIInChI=1S/C20H27FO/c1-7-16(9-14(5)15(6)13(3)4)20-11-17(20)10-18(21)19(12-20)22-8-2/h7,9-10,12-13,17H,1,8,11H2,2-6H3/b15-14+,16-9+
InChIKeyADXOEKNWBQNTQI-JWTAZNJOSA-N
MW302.43 g/mol
LogP5.88
Rot. Bonds6

About 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene

3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene (PubChem CID 144804583) has the molecular formula C20H27FO and a molecular weight of 302.43 g/mol. Its IUPAC name is 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene
PubChem CID144804583
Molecular FormulaC20H27FO
Molecular Weight302.43 g/mol
Exact Mass302.20
IUPAC Name3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene
SMILESC=C/C(=C\C(C)=C(/C)C(C)C)C12C=C(OCC)C(F)=CC1C2
InChIInChI=1S/C20H27FO/c1-7-16(9-14(5)15(6)13(3)4)20-11-17(20)10-18(21)19(12-20)22-8-2/h7,9-10,12-13,17H,1,8,11H2,2-6H3/b15-14+,16-9+
InChIKeyADXOEKNWBQNTQI-JWTAZNJOSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.43
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene (CID 144804583) is 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene is C=C/C(=C\C(C)=C(/C)C(C)C)C12C=C(OCC)C(F)=CC1C2.
What is the InChIKey of 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is ADXOEKNWBQNTQI-JWTAZNJOSA-N. The full InChI is InChI=1S/C20H27FO/c1-7-16(9-14(5)15(6)13(3)4)20-11-17(20)10-18(21)19(12-20)22-8-2/h7,9-10,12-13,17H,1,8,11H2,2-6H3/b15-14+,16-9+.
What are the key properties of 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene?
3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 302.43 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-fluoro-1-[(3E,5E)-5,6,7-trimethylocta-1,3,5-trien-3-yl]bicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 144804583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).