[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate

C37H52O2 — CID 101374515

IUPAC[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC(=O)C45CCC(CCCCC)(CC4)CC5)cc3)cc2)CC1
InChIInChI=1S/C37H52O2/c1-3-5-7-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)33-18-20-34(21-19-33)39-35(38)37-26-23-36(24-27-37,25-28-37)22-8-6-4-2/h14-21,29-30H,3-13,22-28H2,1-2H3
InChIKeyMMZPLNIYVLOMGY-UHFFFAOYSA-N
MW528.82 g/mol
LogP11.03
Rot. Bonds12

About [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate

[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 101374515) has the molecular formula C37H52O2 and a molecular weight of 528.82 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID101374515
Molecular FormulaC37H52O2
Molecular Weight528.82 g/mol
Exact Mass528.40
IUPAC Name[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OC(=O)C45CCC(CCCCC)(CC4)CC5)cc3)cc2)CC1
InChIInChI=1S/C37H52O2/c1-3-5-7-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)33-18-20-34(21-19-33)39-35(38)37-26-23-36(24-27-37,25-28-37)22-8-6-4-2/h14-21,29-30H,3-13,22-28H2,1-2H3
InChIKeyMMZPLNIYVLOMGY-UHFFFAOYSA-N
XLogP11.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate
CID 57095389
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate (CID 101374515) is [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate is CCCCCC1CCC(c2ccc(-c3ccc(OC(=O)C45CCC(CCCCC)(CC4)CC5)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MMZPLNIYVLOMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O2/c1-3-5-7-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)33-18-20-34(21-19-33)39-35(38)37-26-23-36(24-27-37,25-28-37)22-8-6-4-2/h14-21,29-30H,3-13,22-28H2,1-2H3.
What are the key properties of [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 528.82 g/mol, XLogP of 11.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 101374515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).