diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate

C23H41FO5 — CID 132521414

IUPACdiethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate
SMILESCCCCCCCCCCCCCC(=O)C(F)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H41FO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-21(25)20(24)18-19(22(26)28-5-2)23(27)29-6-3/h19-20H,4-18H2,1-3H3
InChIKeyOUSWQZLEJWCWNF-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.73
Rot. Bonds19

About diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate

diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate (PubChem CID 132521414) has the molecular formula C23H41FO5 and a molecular weight of 416.57 g/mol. Its IUPAC name is diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate
PubChem CID132521414
Molecular FormulaC23H41FO5
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Namediethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate
SMILESCCCCCCCCCCCCCC(=O)C(F)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H41FO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-21(25)20(24)18-19(22(26)28-5-2)23(27)29-6-3/h19-20H,4-18H2,1-3H3
InChIKeyOUSWQZLEJWCWNF-UHFFFAOYSA-N
XLogP5.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl tetradecylpropanedioate
CID 252353
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Diethyl dodecylpropanedioate
CID 252349
Diethyl octadecylpropanedioate
CID 252260
1,3-Diethyl 2-(3-oxocyclohexyl)propanedioate
CID 317049
[(4R,5R,6R,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 162914431
[(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate
CID 162914432
[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073103
[(4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073104
Diethyl Decylmalonate
CID 252345

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate?
The IUPAC name of diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate (CID 132521414) is diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate?
The canonical SMILES for diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate is CCCCCCCCCCCCCC(=O)C(F)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate?
The InChIKey is OUSWQZLEJWCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41FO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-21(25)20(24)18-19(22(26)28-5-2)23(27)29-6-3/h19-20H,4-18H2,1-3H3.
What are the key properties of diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate?
diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate has a molecular weight of 416.57 g/mol, XLogP of 5.73, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-fluoro-3-oxohexadecyl)propanedioate is sourced from PubChem (CID 132521414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).