5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H15F7O2 — CID 91692810

IUPAC5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-6(2)4-5-7(3)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,4-5H2,1-3H3
InChIKeyBBNCDVNFCTXLLD-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.19
Rot. Bonds6

About 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692810) has the molecular formula C11H15F7O2 and a molecular weight of 312.23 g/mol. Its IUPAC name is 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692810
Molecular FormulaC11H15F7O2
Molecular Weight312.23 g/mol
Exact Mass312.10
IUPAC Name5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)CCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-6(2)4-5-7(3)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,4-5H2,1-3H3
InChIKeyBBNCDVNFCTXLLD-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.19
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 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692810) is 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)CCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BBNCDVNFCTXLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7O2/c1-6(2)4-5-7(3)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 312.23 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).