3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate

C15H13F13O3 — CID 101406587

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCCC1C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F13O3/c16-10(17,5-6-31-9(30)7-3-1-2-4-8(7)29)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h7H,1-6H2
InChIKeyRFLMUJFKHPWRPV-UHFFFAOYSA-N
MW488.24 g/mol
LogP5.42
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate (PubChem CID 101406587) has the molecular formula C15H13F13O3 and a molecular weight of 488.24 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
PubChem CID101406587
Molecular FormulaC15H13F13O3
Molecular Weight488.24 g/mol
Exact Mass488.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCCC1C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F13O3/c16-10(17,5-6-31-9(30)7-3-1-2-4-8(7)29)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h7H,1-6H2
InChIKeyRFLMUJFKHPWRPV-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

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CID 59360412
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hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one
CID 14914260
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
2-oxocyclohexane-1-carbohydrazide
CID 45084441
[(E)-4-cyanobut-3-enyl] 2-oxocyclopentane-1-carboxylate
CID 134849878

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate (CID 101406587) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate is O=C1CCCCC1C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate?
The InChIKey is RFLMUJFKHPWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F13O3/c16-10(17,5-6-31-9(30)7-3-1-2-4-8(7)29)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h7H,1-6H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate has a molecular weight of 488.24 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101406587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).