methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate

C8H10F4O3 — CID 134857702

IUPACmethyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate
SMILESC=CC(F)(F)C(F)(F)C(C)(O)C(=O)OC
InChIInChI=1S/C8H10F4O3/c1-4-7(9,10)8(11,12)6(2,14)5(13)15-3/h4,14H,1H2,2-3H3
InChIKeyWIFXJOLTRWUPLF-UHFFFAOYSA-N
MW230.16 g/mol
LogP1.37
Rot. Bonds4

About methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate

methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate (PubChem CID 134857702) has the molecular formula C8H10F4O3 and a molecular weight of 230.16 g/mol. Its IUPAC name is methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate
PubChem CID134857702
Molecular FormulaC8H10F4O3
Molecular Weight230.16 g/mol
Exact Mass230.06
IUPAC Namemethyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate
SMILESC=CC(F)(F)C(F)(F)C(C)(O)C(=O)OC
InChIInChI=1S/C8H10F4O3/c1-4-7(9,10)8(11,12)6(2,14)5(13)15-3/h4,14H,1H2,2-3H3
InChIKeyWIFXJOLTRWUPLF-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate?
The IUPAC name of methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate (CID 134857702) is methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate.
What is the SMILES notation for methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate?
The canonical SMILES for methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate is C=CC(F)(F)C(F)(F)C(C)(O)C(=O)OC.
What is the InChIKey of methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate?
The InChIKey is WIFXJOLTRWUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F4O3/c1-4-7(9,10)8(11,12)6(2,14)5(13)15-3/h4,14H,1H2,2-3H3.
What are the key properties of methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate?
methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate has a molecular weight of 230.16 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetrafluoro-2-hydroxy-2-methylhex-5-enoate is sourced from PubChem (CID 134857702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).