ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate

C8H12F2O3 — CID 86690123

IUPACethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate
SMILESC=CC(F)(F)C(C)(O)C(=O)OCC
InChIInChI=1S/C8H12F2O3/c1-4-8(9,10)7(3,12)6(11)13-5-2/h4,12H,1,5H2,2-3H3
InChIKeyVFXJMUAZNVKGCA-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.12
Rot. Bonds4

About ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate

ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate (PubChem CID 86690123) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate
PubChem CID86690123
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Nameethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate
SMILESC=CC(F)(F)C(C)(O)C(=O)OCC
InChIInChI=1S/C8H12F2O3/c1-4-8(9,10)7(3,12)6(11)13-5-2/h4,12H,1,5H2,2-3H3
InChIKeyVFXJMUAZNVKGCA-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate?
The IUPAC name of ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate (CID 86690123) is ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate.
What is the SMILES notation for ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate?
The canonical SMILES for ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate is C=CC(F)(F)C(C)(O)C(=O)OCC.
What is the InChIKey of ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate?
The InChIKey is VFXJMUAZNVKGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-4-8(9,10)7(3,12)6(11)13-5-2/h4,12H,1,5H2,2-3H3.
What are the key properties of ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate?
ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate has a molecular weight of 194.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-2-hydroxy-2-methylpent-4-enoate is sourced from PubChem (CID 86690123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).