ethyl 2-fluoro-3-hydroxy-3-methyloctanoate

C11H21FO3 — CID 13334107

IUPACethyl 2-fluoro-3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C11H21FO3/c1-4-6-7-8-11(3,14)9(12)10(13)15-5-2/h9,14H,4-8H2,1-3H3
InChIKeyWSQMAXDRAPFKCV-UHFFFAOYSA-N
MW220.28 g/mol
LogP2.22
Rot. Bonds7

About ethyl 2-fluoro-3-hydroxy-3-methyloctanoate

ethyl 2-fluoro-3-hydroxy-3-methyloctanoate (PubChem CID 13334107) has the molecular formula C11H21FO3 and a molecular weight of 220.28 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-methyloctanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-methyloctanoate
PubChem CID13334107
Molecular FormulaC11H21FO3
Molecular Weight220.28 g/mol
Exact Mass220.15
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C11H21FO3/c1-4-6-7-8-11(3,14)9(12)10(13)15-5-2/h9,14H,4-8H2,1-3H3
InChIKeyWSQMAXDRAPFKCV-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methyloctanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methyloctanoate (CID 13334107) is ethyl 2-fluoro-3-hydroxy-3-methyloctanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-methyloctanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-methyloctanoate is CCCCCC(C)(O)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-methyloctanoate?
The InChIKey is WSQMAXDRAPFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO3/c1-4-6-7-8-11(3,14)9(12)10(13)15-5-2/h9,14H,4-8H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-methyloctanoate?
ethyl 2-fluoro-3-hydroxy-3-methyloctanoate has a molecular weight of 220.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-methyloctanoate is sourced from PubChem (CID 13334107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).