[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate

C19H29F5O4 — CID 58004966

IUPAC[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C19H29F5O4/c1-4-16(2,3)15(26)28-17(10-6-5-7-11-17)12-8-9-14(25)27-13-18(20,21)19(22,23)24/h4-13H2,1-3H3
InChIKeySKRBBQNJXILOLI-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.58
Rot. Bonds9

About [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate

[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58004966) has the molecular formula C19H29F5O4 and a molecular weight of 416.43 g/mol. Its IUPAC name is [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58004966
Molecular FormulaC19H29F5O4
Molecular Weight416.43 g/mol
Exact Mass416.20
IUPAC Name[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C19H29F5O4/c1-4-16(2,3)15(26)28-17(10-6-5-7-11-17)12-8-9-14(25)27-13-18(20,21)19(22,23)24/h4-13H2,1-3H3
InChIKeySKRBBQNJXILOLI-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate (CID 58004966) is [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CCCC(=O)OCC(F)(F)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is SKRBBQNJXILOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5O4/c1-4-16(2,3)15(26)28-17(10-6-5-7-11-17)12-8-9-14(25)27-13-18(20,21)19(22,23)24/h4-13H2,1-3H3.
What are the key properties of [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate?
[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 416.43 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58004966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).