[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate

C31H40O2 — CID 54413113

IUPAC[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
SMILESCCC=CCC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C31H40O2/c1-3-5-7-9-29(32)33-28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-22-19-30(20-23-31,21-24-31)18-8-6-4-2/h5,7,10-17H,3-4,6,8-9,18-24H2,1-2H3
InChIKeyVVNLUGPFSMPKNN-UHFFFAOYSA-N
MW444.66 g/mol
LogP8.79
Rot. Bonds10

About [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate

[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate (PubChem CID 54413113) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate.

Molecular Properties

Compound Name[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
PubChem CID54413113
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
SMILESCCC=CCC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C31H40O2/c1-3-5-7-9-29(32)33-28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-22-19-30(20-23-31,21-24-31)18-8-6-4-2/h5,7,10-17H,3-4,6,8-9,18-24H2,1-2H3
InChIKeyVVNLUGPFSMPKNN-UHFFFAOYSA-N
XLogP8.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
CID 57243187
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
CID 162336087
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
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
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate?
The IUPAC name of [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate (CID 54413113) is [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate.
What is the SMILES notation for [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate?
The canonical SMILES for [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate is CCC=CCC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)cc1.
What is the InChIKey of [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate?
The InChIKey is VVNLUGPFSMPKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O2/c1-3-5-7-9-29(32)33-28-16-12-26(13-17-28)25-10-14-27(15-11-25)31-22-19-30(20-23-31,21-24-31)18-8-6-4-2/h5,7,10-17H,3-4,6,8-9,18-24H2,1-2H3.
What are the key properties of [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate?
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate has a molecular weight of 444.66 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate is sourced from PubChem (CID 54413113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).