ethyl 2-fluoro-2-octoxyacetate

C12H23FO3 — CID 79357216

IUPACethyl 2-fluoro-2-octoxyacetate
SMILESCCCCCCCCOC(F)C(=O)OCC
InChIInChI=1S/C12H23FO3/c1-3-5-6-7-8-9-10-16-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3
InChIKeyLWZKGICSEDNRNS-UHFFFAOYSA-N
MW234.31 g/mol
LogP3.22
Rot. Bonds10

About ethyl 2-fluoro-2-octoxyacetate

ethyl 2-fluoro-2-octoxyacetate (PubChem CID 79357216) has the molecular formula C12H23FO3 and a molecular weight of 234.31 g/mol. Its IUPAC name is ethyl 2-fluoro-2-octoxyacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-octoxyacetate
PubChem CID79357216
Molecular FormulaC12H23FO3
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Nameethyl 2-fluoro-2-octoxyacetate
SMILESCCCCCCCCOC(F)C(=O)OCC
InChIInChI=1S/C12H23FO3/c1-3-5-6-7-8-9-10-16-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3
InChIKeyLWZKGICSEDNRNS-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-nonoxypropanoate
CID 88680880
1-(difluoromethoxy)decane
CID 14400535
ethyl 2-fluoro-2-(3-methoxy-3-methylbutoxy)acetate
CID 106664712
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
1-(1-fluoroethoxy)tridecane
CID 175410550
decyl acetate;ethyl acetate
CID 158679657
ethyl (2R)-2-fluoroheptanoate
CID 102068873
2-pentoxypropanamide
CID 62900296
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-octoxyacetate?
The IUPAC name of ethyl 2-fluoro-2-octoxyacetate (CID 79357216) is ethyl 2-fluoro-2-octoxyacetate.
What is the SMILES notation for ethyl 2-fluoro-2-octoxyacetate?
The canonical SMILES for ethyl 2-fluoro-2-octoxyacetate is CCCCCCCCOC(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-2-octoxyacetate?
The InChIKey is LWZKGICSEDNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO3/c1-3-5-6-7-8-9-10-16-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-octoxyacetate?
ethyl 2-fluoro-2-octoxyacetate has a molecular weight of 234.31 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-octoxyacetate is sourced from PubChem (CID 79357216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).