6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid

C32H46F10O10 — CID 58030940

IUPAC6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid
SMILESCCC(F)(CC(C)CCC(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H46F10O10/c1-10-28(33,16-17(2)11-12-21(43)44)22(45)48-20-14-18(27(9,30(34,35)36)51-23(46)49-25(3,4)5)13-19(15-20)29(31(37,38)39,32(40,41)42)52-24(47)50-26(6,7)8/h17-20H,10-16H2,1-9H3,(H,43,44)
InChIKeyFSAAJOLJDDPFAN-UHFFFAOYSA-N
MW780.69 g/mol
LogP9.41
Rot. Bonds12

About 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid

6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid (PubChem CID 58030940) has the molecular formula C32H46F10O10 and a molecular weight of 780.69 g/mol. Its IUPAC name is 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid.

Molecular Properties

Compound Name6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid
PubChem CID58030940
Molecular FormulaC32H46F10O10
Molecular Weight780.69 g/mol
Exact Mass780.29
IUPAC Name6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid
SMILESCCC(F)(CC(C)CCC(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H46F10O10/c1-10-28(33,16-17(2)11-12-21(43)44)22(45)48-20-14-18(27(9,30(34,35)36)51-23(46)49-25(3,4)5)13-19(15-20)29(31(37,38)39,32(40,41)42)52-24(47)50-26(6,7)8/h17-20H,10-16H2,1-9H3,(H,43,44)
InChIKeyFSAAJOLJDDPFAN-UHFFFAOYSA-N
XLogP9.41
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.69
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid?
The IUPAC name of 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid (CID 58030940) is 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid.
What is the SMILES notation for 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid?
The canonical SMILES for 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid is CCC(F)(CC(C)CCC(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid?
The InChIKey is FSAAJOLJDDPFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F10O10/c1-10-28(33,16-17(2)11-12-21(43)44)22(45)48-20-14-18(27(9,30(34,35)36)51-23(46)49-25(3,4)5)13-19(15-20)29(31(37,38)39,32(40,41)42)52-24(47)50-26(6,7)8/h17-20H,10-16H2,1-9H3,(H,43,44).
What are the key properties of 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid?
6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid has a molecular weight of 780.69 g/mol, XLogP of 9.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid is sourced from PubChem (CID 58030940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).