[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate

C34H52F2O4 — CID 18960158

IUPAC[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
SMILESCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C34H52F2O4/c1-3-5-7-9-11-31(35)33(37)39-29-21-17-27(18-22-29)25-13-15-26(16-14-25)28-19-23-30(24-20-28)40-34(38)32(36)12-10-8-6-4-2/h13-16,27-32H,3-12,17-24H2,1-2H3
InChIKeyLPOHTJCVQFMOHF-UHFFFAOYSA-N
MW562.78 g/mol
LogP9.44
Rot. Bonds16

About [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate

[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate (PubChem CID 18960158) has the molecular formula C34H52F2O4 and a molecular weight of 562.78 g/mol. Its IUPAC name is [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate.

Molecular Properties

Compound Name[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
PubChem CID18960158
Molecular FormulaC34H52F2O4
Molecular Weight562.78 g/mol
Exact Mass562.38
IUPAC Name[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
SMILESCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)cc2)CC1
InChIInChI=1S/C34H52F2O4/c1-3-5-7-9-11-31(35)33(37)39-29-21-17-27(18-22-29)25-13-15-26(16-14-25)28-19-23-30(24-20-28)40-34(38)32(36)12-10-8-6-4-2/h13-16,27-32H,3-12,17-24H2,1-2H3
InChIKeyLPOHTJCVQFMOHF-UHFFFAOYSA-N
XLogP9.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The IUPAC name of [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate (CID 18960158) is [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate.
What is the SMILES notation for [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The canonical SMILES for [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate is CCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The InChIKey is LPOHTJCVQFMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2O4/c1-3-5-7-9-11-31(35)33(37)39-29-21-17-27(18-22-29)25-13-15-26(16-14-25)28-19-23-30(24-20-28)40-34(38)32(36)12-10-8-6-4-2/h13-16,27-32H,3-12,17-24H2,1-2H3.
What are the key properties of [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
[4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate has a molecular weight of 562.78 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate is sourced from PubChem (CID 18960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).