ethyl 2,2-difluoro-3-hydroxyoctanoate

C10H18F2O3 — CID 11413430

IUPACethyl 2,2-difluoro-3-hydroxyoctanoate
SMILESCCCCCC(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C10H18F2O3/c1-3-5-6-7-8(13)10(11,12)9(14)15-4-2/h8,13H,3-7H2,1-2H3
InChIKeyRDZBSQUPWMHXOC-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2,2-difluoro-3-hydroxyoctanoate

ethyl 2,2-difluoro-3-hydroxyoctanoate (PubChem CID 11413430) has the molecular formula C10H18F2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxyoctanoate
PubChem CID11413430
Molecular FormulaC10H18F2O3
Molecular Weight224.25 g/mol
Exact Mass224.12
IUPAC Nameethyl 2,2-difluoro-3-hydroxyoctanoate
SMILESCCCCCC(O)C(F)(F)C(=O)OCC
InChIInChI=1S/C10H18F2O3/c1-3-5-6-7-8(13)10(11,12)9(14)15-4-2/h8,13H,3-7H2,1-2H3
InChIKeyRDZBSQUPWMHXOC-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.13
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 2,2-difluoro-3-hydroxyoctanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxyoctanoate (CID 11413430) is ethyl 2,2-difluoro-3-hydroxyoctanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxyoctanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxyoctanoate is CCCCCC(O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxyoctanoate?
The InChIKey is RDZBSQUPWMHXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O3/c1-3-5-6-7-8(13)10(11,12)9(14)15-4-2/h8,13H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxyoctanoate?
ethyl 2,2-difluoro-3-hydroxyoctanoate has a molecular weight of 224.25 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxyoctanoate is sourced from PubChem (CID 11413430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).