1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane

C25H38O — CID 54323205

IUPAC1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
SMILESCCC=CCCOc1ccc(C23CCC(CCCCC)(CC2)CC3)cc1
InChIInChI=1S/C25H38O/c1-3-5-7-9-21-26-23-12-10-22(11-13-23)25-18-15-24(16-19-25,17-20-25)14-8-6-4-2/h5,7,10-13H,3-4,6,8-9,14-21H2,1-2H3
InChIKeySTBUODLRDMSIMD-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.59
Rot. Bonds10

About 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane

1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane (PubChem CID 54323205) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
PubChem CID54323205
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
SMILESCCC=CCCOc1ccc(C23CCC(CCCCC)(CC2)CC3)cc1
InChIInChI=1S/C25H38O/c1-3-5-7-9-21-26-23-12-10-22(11-13-23)25-18-15-24(16-19-25,17-20-25)14-8-6-4-2/h5,7,10-13H,3-4,6,8-9,14-21H2,1-2H3
InChIKeySTBUODLRDMSIMD-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
CID 57243187
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126

Frequently Asked Questions

What is the IUPAC name of 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane (CID 54323205) is 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane is CCC=CCCOc1ccc(C23CCC(CCCCC)(CC2)CC3)cc1.
What is the InChIKey of 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane?
The InChIKey is STBUODLRDMSIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O/c1-3-5-7-9-21-26-23-12-10-22(11-13-23)25-18-15-24(16-19-25,17-20-25)14-8-6-4-2/h5,7,10-13H,3-4,6,8-9,14-21H2,1-2H3.
What are the key properties of 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane?
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane has a molecular weight of 354.58 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 54323205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).