ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate

C12H20F2O3 — CID 10857883

IUPACethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate
SMILESCCCCCC(O)C(C=C(F)F)C(=O)OCC
InChIInChI=1S/C12H20F2O3/c1-3-5-6-7-10(15)9(8-11(13)14)12(16)17-4-2/h8-10,15H,3-7H2,1-2H3
InChIKeyOLZKMPSWSMVTNJ-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.89
Rot. Bonds8

About ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate

ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate (PubChem CID 10857883) has the molecular formula C12H20F2O3 and a molecular weight of 250.28 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate
PubChem CID10857883
Molecular FormulaC12H20F2O3
Molecular Weight250.28 g/mol
Exact Mass250.14
IUPAC Nameethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate
SMILESCCCCCC(O)C(C=C(F)F)C(=O)OCC
InChIInChI=1S/C12H20F2O3/c1-3-5-6-7-10(15)9(8-11(13)14)12(16)17-4-2/h8-10,15H,3-7H2,1-2H3
InChIKeyOLZKMPSWSMVTNJ-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.89
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-(2,2-difluoroethenyl)-3-hydroxyoctanoate?
The IUPAC name of ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate (CID 10857883) is ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate.
What is the SMILES notation for ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate?
The canonical SMILES for ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate is CCCCCC(O)C(C=C(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate?
The InChIKey is OLZKMPSWSMVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3/c1-3-5-6-7-10(15)9(8-11(13)14)12(16)17-4-2/h8-10,15H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate?
ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate has a molecular weight of 250.28 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroethenyl)-3-hydroxyoctanoate is sourced from PubChem (CID 10857883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).