6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid

C22H36F2O6 — CID 58472065

IUPAC6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C22H36F2O6/c1-6-16(18(27)29-14-21(5,23)24)13-20(4,12-15(3)17(25)26)19(28)30-22(7-2)10-8-9-11-22/h15-16H,6-14H2,1-5H3,(H,25,26)
InChIKeyQRQVYMZUEUIPPV-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.98
Rot. Bonds12

About 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid

6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid (PubChem CID 58472065) has the molecular formula C22H36F2O6 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid.

Molecular Properties

Compound Name6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
PubChem CID58472065
Molecular FormulaC22H36F2O6
Molecular Weight434.52 g/mol
Exact Mass434.25
IUPAC Name6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C22H36F2O6/c1-6-16(18(27)29-14-21(5,23)24)13-20(4,12-15(3)17(25)26)19(28)30-22(7-2)10-8-9-11-22/h15-16H,6-14H2,1-5H3,(H,25,26)
InChIKeyQRQVYMZUEUIPPV-UHFFFAOYSA-N
XLogP4.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(Tert-butoxycarbonyl)-3-(2-methoxyethoxy)propyl]-1-cyclopentanecarboxylic acid
CID 11067489
(S)-1-[2-(tert-Butoxycarbonyl)-3-(2-methoxyethoxy)propyl]-1-cyclopentanecarboxylic acid
CID 11810308
2-[2-(3,3,4,4,5,5-Hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
CID 23557981
2-[3-(2-Hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)hexanoic acid
CID 23569596
5-O-(1-ethylcyclopentyl) 1-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4-dimethylpentanedioate
CID 57684173
1-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) 5-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-4-methylpentanedioate
CID 57944861
4-(1-Ethylcyclopentyl)oxycarbonyl-2,6-dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyloctanoic acid
CID 58091965
1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 58091967
2,6-Dimethyl-6-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-4-(2,3,3-trimethylbutan-2-yloxycarbonyl)octanoic acid
CID 58091969
3-O-(1-ethylcyclopentyl) 1-O-(2,2,2-trifluoroethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403297
3-O-(1-ethylcyclopentyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403307
3-O-(1-ethylcyclopentyl) 5-O-methyl 1-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 58403312

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid?
The IUPAC name of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid (CID 58472065) is 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid.
What is the SMILES notation for 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid?
The canonical SMILES for 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid is CCC(CC(C)(CC(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F.
What is the InChIKey of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid?
The InChIKey is QRQVYMZUEUIPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O6/c1-6-16(18(27)29-14-21(5,23)24)13-20(4,12-15(3)17(25)26)19(28)30-22(7-2)10-8-9-11-22/h15-16H,6-14H2,1-5H3,(H,25,26).
What are the key properties of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid?
6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid has a molecular weight of 434.52 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,4-dimethyloctanoic acid is sourced from PubChem (CID 58472065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).