methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate

C8H9F7O2 — CID 10038748

IUPACmethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate
SMILESCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyBXNBTCYTNLTFLJ-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.02
Rot. Bonds4

About methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate

methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate (PubChem CID 10038748) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate
PubChem CID10038748
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate
SMILESCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeyBXNBTCYTNLTFLJ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate?
The IUPAC name of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate (CID 10038748) is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate is COC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate?
The InChIKey is BXNBTCYTNLTFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3.
What are the key properties of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate?
methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate has a molecular weight of 270.14 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhexanoate is sourced from PubChem (CID 10038748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).