2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene

C23H31FO — CID 154987655

IUPAC2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene
SMILESCCCCCCCCC1=CCC=C(OCC2=CCC=C(F)C=C2)C=C1
InChIInChI=1S/C23H31FO/c1-2-3-4-5-6-7-10-20-11-9-14-23(18-16-20)25-19-21-12-8-13-22(24)17-15-21/h11-18H,2-10,19H2,1H3
InChIKeyHXEXUDWTZYXMKY-UHFFFAOYSA-N
MW342.50 g/mol
LogP7.26
Rot. Bonds10

About 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene

2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene (PubChem CID 154987655) has the molecular formula C23H31FO and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene
PubChem CID154987655
Molecular FormulaC23H31FO
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene
SMILESCCCCCCCCC1=CCC=C(OCC2=CCC=C(F)C=C2)C=C1
InChIInChI=1S/C23H31FO/c1-2-3-4-5-6-7-10-20-11-9-14-23(18-16-20)25-19-21-12-8-13-22(24)17-15-21/h11-18H,2-10,19H2,1H3
InChIKeyHXEXUDWTZYXMKY-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene (CID 154987655) is 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene is CCCCCCCCC1=CCC=C(OCC2=CCC=C(F)C=C2)C=C1.
What is the InChIKey of 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene?
The InChIKey is HXEXUDWTZYXMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO/c1-2-3-4-5-6-7-10-20-11-9-14-23(18-16-20)25-19-21-12-8-13-22(24)17-15-21/h11-18H,2-10,19H2,1H3.
What are the key properties of 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene?
2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene has a molecular weight of 342.50 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-octylcyclohepta-1,4,6-trien-1-yl)oxymethyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 154987655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).