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

C35H50O — CID 21257786

IUPAC1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C35H50O/c1-3-5-7-9-11-13-29-36-33-20-16-31(17-21-33)30-14-18-32(19-15-30)35-26-23-34(24-27-35,25-28-35)22-12-10-8-6-4-2/h11,13-21H,3-10,12,22-29H2,1-2H3/b13-11+
InChIKeyDVPDHCXWYMIBOZ-ACCUITESSA-N
MW486.78 g/mol
LogP10.82
Rot. Bonds15

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

1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane (PubChem CID 21257786) has the molecular formula C35H50O and a molecular weight of 486.78 g/mol. Its IUPAC name is 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
PubChem CID21257786
Molecular FormulaC35H50O
Molecular Weight486.78 g/mol
Exact Mass486.39
IUPAC Name1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C35H50O/c1-3-5-7-9-11-13-29-36-33-20-16-31(17-21-33)30-14-18-32(19-15-30)35-26-23-34(24-27-35,25-28-35)22-12-10-8-6-4-2/h11,13-21H,3-10,12,22-29H2,1-2H3/b13-11+
InChIKeyDVPDHCXWYMIBOZ-ACCUITESSA-N
XLogP10.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 510.82
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-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
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
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane (CID 21257786) is 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane is CCCCC/C=C/COc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1.
What is the InChIKey of 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane?
The InChIKey is DVPDHCXWYMIBOZ-ACCUITESSA-N. The full InChI is InChI=1S/C35H50O/c1-3-5-7-9-11-13-29-36-33-20-16-31(17-21-33)30-14-18-32(19-15-30)35-26-23-34(24-27-35,25-28-35)22-12-10-8-6-4-2/h11,13-21H,3-10,12,22-29H2,1-2H3/b13-11+.
What are the key properties of 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane?
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane has a molecular weight of 486.78 g/mol, XLogP of 10.82, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 21257786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).