[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

C38H60F2O4 — CID 18960205

IUPAC[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1
InChIInChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-35(39)37(41)43-33-25-21-31(22-26-33)29-17-19-30(20-18-29)32-23-27-34(28-24-32)44-38(42)36(40)16-14-12-10-8-6-4-2/h17-20,31-36H,3-16,21-28H2,1-2H3
InChIKeySNYDNHSGUCTRHB-UHFFFAOYSA-N
MW618.89 g/mol
LogP11.00
Rot. Bonds20

About [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (PubChem CID 18960205) has the molecular formula C38H60F2O4 and a molecular weight of 618.89 g/mol. Its IUPAC name is [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.

Molecular Properties

Compound Name[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
PubChem CID18960205
Molecular FormulaC38H60F2O4
Molecular Weight618.89 g/mol
Exact Mass618.45
IUPAC Name[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1
InChIInChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-35(39)37(41)43-33-25-21-31(22-26-33)29-17-19-30(20-18-29)32-23-27-34(28-24-32)44-38(42)36(40)16-14-12-10-8-6-4-2/h17-20,31-36H,3-16,21-28H2,1-2H3
InChIKeySNYDNHSGUCTRHB-UHFFFAOYSA-N
XLogP11.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 511.00
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-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The IUPAC name of [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (CID 18960205) is [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.
What is the SMILES notation for [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The canonical SMILES for [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is CCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The InChIKey is SNYDNHSGUCTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60F2O4/c1-3-5-7-9-11-13-15-35(39)37(41)43-33-25-21-31(22-26-33)29-17-19-30(20-18-29)32-23-27-34(28-24-32)44-38(42)36(40)16-14-12-10-8-6-4-2/h17-20,31-36H,3-16,21-28H2,1-2H3.
What are the key properties of [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
[4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate has a molecular weight of 618.89 g/mol, XLogP of 11.00, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is sourced from PubChem (CID 18960205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).