1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane

C33H46O — CID 21257781

IUPAC1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C33H46O/c1-3-5-7-8-9-11-27-34-31-18-14-29(15-19-31)28-12-16-30(17-13-28)33-24-21-32(22-25-33,23-26-33)20-10-6-4-2/h9,11-19H,3-8,10,20-27H2,1-2H3/b11-9+
InChIKeyFMUPOBUQVANYSO-PKNBQFBNSA-N
MW458.73 g/mol
LogP10.04
Rot. Bonds13

About 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane

1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane (PubChem CID 21257781) has the molecular formula C33H46O and a molecular weight of 458.73 g/mol. Its IUPAC name is 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
PubChem CID21257781
Molecular FormulaC33H46O
Molecular Weight458.73 g/mol
Exact Mass458.35
IUPAC Name1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C33H46O/c1-3-5-7-8-9-11-27-34-31-18-14-29(15-19-31)28-12-16-30(17-13-28)33-24-21-32(22-25-33,23-26-33)20-10-6-4-2/h9,11-19H,3-8,10,20-27H2,1-2H3/b11-9+
InChIKeyFMUPOBUQVANYSO-PKNBQFBNSA-N
XLogP10.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 510.04
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-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756405
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane (CID 21257781) is 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane is CCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane?
The InChIKey is FMUPOBUQVANYSO-PKNBQFBNSA-N. The full InChI is InChI=1S/C33H46O/c1-3-5-7-8-9-11-27-34-31-18-14-29(15-19-31)28-12-16-30(17-13-28)33-24-21-32(22-25-33,23-26-33)20-10-6-4-2/h9,11-19H,3-8,10,20-27H2,1-2H3/b11-9+.
What are the key properties of 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane?
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane has a molecular weight of 458.73 g/mol, XLogP of 10.04, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 21257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).