4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid

C23H35F5O6 — CID 58747476

IUPAC4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H35F5O6/c1-6-15(16(29)33-14-22(24,25)23(26,27)28)12-20(5,13-19(3,4)17(30)31)18(32)34-21(7-2)10-8-9-11-21/h15H,6-14H2,1-5H3,(H,30,31)
InChIKeyPYLKRNYWVXVEII-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.92
Rot. Bonds12

About 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid

4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid (PubChem CID 58747476) has the molecular formula C23H35F5O6 and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid.

Molecular Properties

Compound Name4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid
PubChem CID58747476
Molecular FormulaC23H35F5O6
Molecular Weight502.52 g/mol
Exact Mass502.24
IUPAC Name4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H35F5O6/c1-6-15(16(29)33-14-22(24,25)23(26,27)28)12-20(5,13-19(3,4)17(30)31)18(32)34-21(7-2)10-8-9-11-21/h15H,6-14H2,1-5H3,(H,30,31)
InChIKeyPYLKRNYWVXVEII-UHFFFAOYSA-N
XLogP5.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid?
The IUPAC name of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid (CID 58747476) is 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid.
What is the SMILES notation for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid?
The canonical SMILES for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid is CCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid?
The InChIKey is PYLKRNYWVXVEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O6/c1-6-15(16(29)33-14-22(24,25)23(26,27)28)12-20(5,13-19(3,4)17(30)31)18(32)34-21(7-2)10-8-9-11-21/h15H,6-14H2,1-5H3,(H,30,31).
What are the key properties of 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid?
4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid has a molecular weight of 502.52 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyl-6-(2,2,3,3,3-pentafluoropropoxycarbonyl)octanoic acid is sourced from PubChem (CID 58747476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).