[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate

C22H43FO4 — CID 15456066

IUPAC[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(F)(CO)COC(C)=O
InChIInChI=1S/C22H43FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-19-22(23,18-24)20-27-21(2)25/h24H,3-20H2,1-2H3
InChIKeyYFXGRTLGFXWACW-UHFFFAOYSA-N
MW390.58 g/mol
LogP5.75
Rot. Bonds20

About [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate

[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate (PubChem CID 15456066) has the molecular formula C22H43FO4 and a molecular weight of 390.58 g/mol. Its IUPAC name is [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate
PubChem CID15456066
Molecular FormulaC22H43FO4
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC Name[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(F)(CO)COC(C)=O
InChIInChI=1S/C22H43FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-19-22(23,18-24)20-27-21(2)25/h24H,3-20H2,1-2H3
InChIKeyYFXGRTLGFXWACW-UHFFFAOYSA-N
XLogP5.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate?
The IUPAC name of [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate (CID 15456066) is [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate.
What is the SMILES notation for [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate?
The canonical SMILES for [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate is CCCCCCCCCCCCCCCCOCC(F)(CO)COC(C)=O.
What is the InChIKey of [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate?
The InChIKey is YFXGRTLGFXWACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-19-22(23,18-24)20-27-21(2)25/h24H,3-20H2,1-2H3.
What are the key properties of [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate?
[2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate has a molecular weight of 390.58 g/mol, XLogP of 5.75, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-(hexadecoxymethyl)-3-hydroxypropyl] acetate is sourced from PubChem (CID 15456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).