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

C42H68F2O4 — CID 18960148

IUPAC[4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1
InChIInChI=1S/C42H68F2O4/c1-3-5-7-9-11-13-15-39(43)41(45)47-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)48-42(46)40(44)16-14-12-10-8-6-4-2/h17-20,35-40H,3-16,21-32H2,1-2H3
InChIKeyDVKXYAACKLMHMK-UHFFFAOYSA-N
MW675.00 g/mol
LogP11.93
Rot. Bonds24

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

[4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate (PubChem CID 18960148) has the molecular formula C42H68F2O4 and a molecular weight of 675.00 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate.

Molecular Properties

Compound Name[4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate
PubChem CID18960148
Molecular FormulaC42H68F2O4
Molecular Weight675.00 g/mol
Exact Mass674.51
IUPAC Name[4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1
InChIInChI=1S/C42H68F2O4/c1-3-5-7-9-11-13-15-39(43)41(45)47-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)48-42(46)40(44)16-14-12-10-8-6-4-2/h17-20,35-40H,3-16,21-32H2,1-2H3
InChIKeyDVKXYAACKLMHMK-UHFFFAOYSA-N
XLogP11.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.00
LogP ≤ 511.93
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-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate?
The IUPAC name of [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate (CID 18960148) is [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate.
What is the SMILES notation for [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate?
The canonical SMILES for [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate is CCCCCCCCC(F)C(=O)OC1CCC(CCc2ccc(CCC3CCC(OC(=O)C(F)CCCCCCCC)CC3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate?
The InChIKey is DVKXYAACKLMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68F2O4/c1-3-5-7-9-11-13-15-39(43)41(45)47-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)48-42(46)40(44)16-14-12-10-8-6-4-2/h17-20,35-40H,3-16,21-32H2,1-2H3.
What are the key properties of [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate?
[4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate has a molecular weight of 675.00 g/mol, XLogP of 11.93, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[4-(2-fluorodecanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorodecanoate is sourced from PubChem (CID 18960148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).