[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate

C28H48F2O4 — CID 56616838

IUPAC[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
SMILESCCCCCC[C@@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@H](F)CCCCCC)CC2)CC1
InChIInChI=1S/C28H48F2O4/c1-3-5-7-9-11-25(29)27(31)33-23-17-13-21(14-18-23)22-15-19-24(20-16-22)34-28(32)26(30)12-10-8-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyKWMIKXUWAZNORW-ZVNFBYTRSA-N
MW486.68 g/mol
LogP7.81
Rot. Bonds15

About [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate

[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate (PubChem CID 56616838) has the molecular formula C28H48F2O4 and a molecular weight of 486.68 g/mol. Its IUPAC name is [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate.

Molecular Properties

Compound Name[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
PubChem CID56616838
Molecular FormulaC28H48F2O4
Molecular Weight486.68 g/mol
Exact Mass486.35
IUPAC Name[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
SMILESCCCCCC[C@@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@H](F)CCCCCC)CC2)CC1
InChIInChI=1S/C28H48F2O4/c1-3-5-7-9-11-25(29)27(31)33-23-17-13-21(14-18-23)22-15-19-24(20-16-22)34-28(32)26(30)12-10-8-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyKWMIKXUWAZNORW-ZVNFBYTRSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate with MolForge

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Related Compounds

[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
cyclopropyl 2-hexyldecanoate
CID 174570245
ethyl (2R)-2-fluoroheptanoate
CID 102068873
2-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate?
The IUPAC name of [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate (CID 56616838) is [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate.
What is the SMILES notation for [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate?
The canonical SMILES for [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate is CCCCCC[C@@H](F)C(=O)OC1CCC(C2CCC(OC(=O)[C@H](F)CCCCCC)CC2)CC1.
What is the InChIKey of [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate?
The InChIKey is KWMIKXUWAZNORW-ZVNFBYTRSA-N. The full InChI is InChI=1S/C28H48F2O4/c1-3-5-7-9-11-25(29)27(31)33-23-17-13-21(14-18-23)22-15-19-24(20-16-22)34-28(32)26(30)12-10-8-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,26-/m1/s1.
What are the key properties of [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate?
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate has a molecular weight of 486.68 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate is sourced from PubChem (CID 56616838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).