3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid

C27H35F13O8 — CID 58150312

IUPAC3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid
SMILESCCCCOC(=O)C(C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C27H35F13O8/c1-7-8-10-46-19(44)16(21(5,6)20(45)48-12-13(2)3)15(17(41)42)14(4)18(43)47-11-9-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h13-16H,7-12H2,1-6H3,(H,41,42)
InChIKeyKYNVZIBMJLCPBY-UHFFFAOYSA-N
MW734.54 g/mol
LogP7.18
Rot. Bonds19

About 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid

3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid (PubChem CID 58150312) has the molecular formula C27H35F13O8 and a molecular weight of 734.54 g/mol. Its IUPAC name is 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid
PubChem CID58150312
Molecular FormulaC27H35F13O8
Molecular Weight734.54 g/mol
Exact Mass734.21
IUPAC Name3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid
SMILESCCCCOC(=O)C(C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C27H35F13O8/c1-7-8-10-46-19(44)16(21(5,6)20(45)48-12-13(2)3)15(17(41)42)14(4)18(43)47-11-9-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h13-16H,7-12H2,1-6H3,(H,41,42)
InChIKeyKYNVZIBMJLCPBY-UHFFFAOYSA-N
XLogP7.18
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.54
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid?
The IUPAC name of 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid (CID 58150312) is 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid?
The canonical SMILES for 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid is CCCCOC(=O)C(C(C(=O)O)C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid?
The InChIKey is KYNVZIBMJLCPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F13O8/c1-7-8-10-46-19(44)16(21(5,6)20(45)48-12-13(2)3)15(17(41)42)14(4)18(43)47-11-9-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h13-16H,7-12H2,1-6H3,(H,41,42).
What are the key properties of 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid?
3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid has a molecular weight of 734.54 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-4,4-dimethyl-5-(2-methylpropoxy)-5-oxo-2-[1-oxo-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propan-2-yl]pentanoic acid is sourced from PubChem (CID 58150312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).