[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C24H37F7O2 — CID 20615189

IUPAC[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC1CCC(C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H37F7O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)33-21(32)22(25,26)23(27,28)24(29,30)31/h17-20H,2-16H2,1H3
InChIKeyLGSUFWWEFYJLKC-UHFFFAOYSA-N
MW490.54 g/mol
LogP8.48
Rot. Bonds11

About [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 20615189) has the molecular formula C24H37F7O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID20615189
Molecular FormulaC24H37F7O2
Molecular Weight490.54 g/mol
Exact Mass490.27
IUPAC Name[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC1CCC(C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H37F7O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)33-21(32)22(25,26)23(27,28)24(29,30)31/h17-20H,2-16H2,1H3
InChIKeyLGSUFWWEFYJLKC-UHFFFAOYSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 20615189) is [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCC1CCC(C2CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is LGSUFWWEFYJLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F7O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)33-21(32)22(25,26)23(27,28)24(29,30)31/h17-20H,2-16H2,1H3.
What are the key properties of [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 490.54 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 20615189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).