2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate

C14H17F9O2 — CID 54524487

IUPAC2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C14H17F9O2/c1-6-10(4,5)25-9(24)7(2)11(16,17)13(20,21)14(22,23)12(18,19)8(3)15/h8H,2,6H2,1,3-5H3
InChIKeyYSEAAFRNLOJRKH-UHFFFAOYSA-N
MW388.27 g/mol
LogP5.17
Rot. Bonds8

About 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate

2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate (PubChem CID 54524487) has the molecular formula C14H17F9O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
PubChem CID54524487
Molecular FormulaC14H17F9O2
Molecular Weight388.27 g/mol
Exact Mass388.11
IUPAC Name2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate
SMILESC=C(C(=O)OC(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C14H17F9O2/c1-6-10(4,5)25-9(24)7(2)11(16,17)13(20,21)14(22,23)12(18,19)8(3)15/h8H,2,6H2,1,3-5H3
InChIKeyYSEAAFRNLOJRKH-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate 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 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The IUPAC name of 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate (CID 54524487) is 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate.
What is the SMILES notation for 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The canonical SMILES for 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate is C=C(C(=O)OC(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
The InChIKey is YSEAAFRNLOJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9O2/c1-6-10(4,5)25-9(24)7(2)11(16,17)13(20,21)14(22,23)12(18,19)8(3)15/h8H,2,6H2,1,3-5H3.
What are the key properties of 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate?
2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate has a molecular weight of 388.27 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3,3,4,4,5,5,6,6,7-nonafluoro-2-methylideneoctanoate is sourced from PubChem (CID 54524487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).