[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate

C34H46O2 — CID 54499890

IUPAC[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
SMILESCCCCC=CC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C34H46O2/c1-3-5-7-9-11-21-33-22-25-34(26-23-33,27-24-33)30-17-13-28(14-18-30)29-15-19-31(20-16-29)36-32(35)12-10-8-6-4-2/h10,12-20H,3-9,11,21-27H2,1-2H3
InChIKeyYBRNJTGBDAOJEL-UHFFFAOYSA-N
MW486.74 g/mol
LogP9.96
Rot. Bonds13

About [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate

[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate (PubChem CID 54499890) has the molecular formula C34H46O2 and a molecular weight of 486.74 g/mol. Its IUPAC name is [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
PubChem CID54499890
Molecular FormulaC34H46O2
Molecular Weight486.74 g/mol
Exact Mass486.35
IUPAC Name[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
SMILESCCCCC=CC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1
InChIInChI=1S/C34H46O2/c1-3-5-7-9-11-21-33-22-25-34(26-23-33,27-24-33)30-17-13-28(14-18-30)29-15-19-31(20-16-29)36-32(35)12-10-8-6-4-2/h10,12-20H,3-9,11,21-27H2,1-2H3
InChIKeyYBRNJTGBDAOJEL-UHFFFAOYSA-N
XLogP9.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
[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-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
[2-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidin-5-yl] (E)-hex-2-enoate
CID 86756387
[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
CID 154375613
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
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
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
phenyl docos-2-enoate
CID 54459055

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate?
The IUPAC name of [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate (CID 54499890) is [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate.
What is the SMILES notation for [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate?
The canonical SMILES for [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate is CCCCC=CC(=O)Oc1ccc(-c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)cc1.
What is the InChIKey of [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate?
The InChIKey is YBRNJTGBDAOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2/c1-3-5-7-9-11-21-33-22-25-34(26-23-33,27-24-33)30-17-13-28(14-18-30)29-15-19-31(20-16-29)36-32(35)12-10-8-6-4-2/h10,12-20H,3-9,11,21-27H2,1-2H3.
What are the key properties of [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate?
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate has a molecular weight of 486.74 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate is sourced from PubChem (CID 54499890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).