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

C23H38F2O6 — CID 58472061

IUPAC6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C23H38F2O6/c1-7-16(17(26)30-15-22(6,24)25)13-21(5,14-20(3,4)18(27)28)19(29)31-23(8-2)11-9-10-12-23/h16H,7-15H2,1-6H3,(H,27,28)
InChIKeyCCRNPLBYYDPWCO-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.37
Rot. Bonds12

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

6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid (PubChem CID 58472061) has the molecular formula C23H38F2O6 and a molecular weight of 448.55 g/mol. Its IUPAC name is 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid.

Molecular Properties

Compound Name6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
PubChem CID58472061
Molecular FormulaC23H38F2O6
Molecular Weight448.55 g/mol
Exact Mass448.26
IUPAC Name6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid
SMILESCCC(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C23H38F2O6/c1-7-16(17(26)30-15-22(6,24)25)13-21(5,14-20(3,4)18(27)28)19(29)31-23(8-2)11-9-10-12-23/h16H,7-15H2,1-6H3,(H,27,28)
InChIKeyCCRNPLBYYDPWCO-UHFFFAOYSA-N
XLogP5.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid?
The IUPAC name of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid (CID 58472061) is 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid.
What is the SMILES notation for 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid?
The canonical SMILES for 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid is CCC(CC(C)(CC(C)(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-2,2,4-trimethyloctanoic acid?
The InChIKey is CCRNPLBYYDPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O6/c1-7-16(17(26)30-15-22(6,24)25)13-21(5,14-20(3,4)18(27)28)19(29)31-23(8-2)11-9-10-12-23/h16H,7-15H2,1-6H3,(H,27,28).
What are the key properties of 6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid?
6-(2,2-difluoropropoxycarbonyl)-4-(1-ethylcyclopentyl)oxycarbonyl-2,2,4-trimethyloctanoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.37, 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-2,2,4-trimethyloctanoic acid is sourced from PubChem (CID 58472061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).