6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate

C11H17F5O2 — CID 91692423

IUPAC6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F5O2/c1-7(2)5-4-6-8(3)18-9(17)10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyQLSKINAFBVTZIW-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.94
Rot. Bonds6

About 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate

6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91692423) has the molecular formula C11H17F5O2 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91692423
Molecular FormulaC11H17F5O2
Molecular Weight276.25 g/mol
Exact Mass276.11
IUPAC Name6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F5O2/c1-7(2)5-4-6-8(3)18-9(17)10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyQLSKINAFBVTZIW-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.94
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 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate (CID 91692423) is 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate is CC(C)CCCC(C)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QLSKINAFBVTZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2/c1-7(2)5-4-6-8(3)18-9(17)10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate?
6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 276.25 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91692423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).