cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C15H13F15O2 — CID 91692552

IUPACcyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F15O2/c16-9(17,8(31)32-6-7-4-2-1-3-5-7)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h7H,1-6H2
InChIKeyQOGLORBQBFFERD-UHFFFAOYSA-N
MW510.24 g/mol
LogP6.48
Rot. Bonds8

About cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91692552) has the molecular formula C15H13F15O2 and a molecular weight of 510.24 g/mol. Its IUPAC name is cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namecyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91692552
Molecular FormulaC15H13F15O2
Molecular Weight510.24 g/mol
Exact Mass510.07
IUPAC Namecyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESO=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F15O2/c16-9(17,8(31)32-6-7-4-2-1-3-5-7)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h7H,1-6H2
InChIKeyQOGLORBQBFFERD-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.24
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91692552) is cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is O=C(OCC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is QOGLORBQBFFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F15O2/c16-9(17,8(31)32-6-7-4-2-1-3-5-7)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h7H,1-6H2.
What are the key properties of cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 510.24 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91692552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).