methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate

C10H14F4O2 — CID 22149838

IUPACmethyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(C)(C)C(F)(F)C(C)(F)F
InChIInChI=1S/C10H14F4O2/c1-6(7(15)16-5)8(2,3)10(13,14)9(4,11)12/h1H2,2-5H3
InChIKeyRAGVSYWAMXMYCI-UHFFFAOYSA-N
MW242.21 g/mol
LogP3.03
Rot. Bonds4

About methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate

methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate (PubChem CID 22149838) has the molecular formula C10H14F4O2 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate
PubChem CID22149838
Molecular FormulaC10H14F4O2
Molecular Weight242.21 g/mol
Exact Mass242.09
IUPAC Namemethyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC)C(C)(C)C(F)(F)C(C)(F)F
InChIInChI=1S/C10H14F4O2/c1-6(7(15)16-5)8(2,3)10(13,14)9(4,11)12/h1H2,2-5H3
InChIKeyRAGVSYWAMXMYCI-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate?
The IUPAC name of methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate (CID 22149838) is methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate.
What is the SMILES notation for methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate?
The canonical SMILES for methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate is C=C(C(=O)OC)C(C)(C)C(F)(F)C(C)(F)F.
What is the InChIKey of methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate?
The InChIKey is RAGVSYWAMXMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4O2/c1-6(7(15)16-5)8(2,3)10(13,14)9(4,11)12/h1H2,2-5H3.
What are the key properties of methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate?
methyl 4,4,5,5-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate has a molecular weight of 242.21 g/mol, XLogP of 3.03, 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-tetrafluoro-3,3-dimethyl-2-methylidenehexanoate is sourced from PubChem (CID 22149838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).