(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate

C16H21FO5 — CID 67779035

IUPAC(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
SMILESCC(=O)OCC(C)(F)CC(OCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H21FO5/c1-12(18)21-11-16(3,17)9-15(22-13(2)19)20-10-14-7-5-4-6-8-14/h4-8,15H,9-11H2,1-3H3
InChIKeyYCGAZBWVFFFVDU-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.77
Rot. Bonds8

About (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate

(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate (PubChem CID 67779035) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
PubChem CID67779035
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate
SMILESCC(=O)OCC(C)(F)CC(OCc1ccccc1)OC(C)=O
InChIInChI=1S/C16H21FO5/c1-12(18)21-11-16(3,17)9-15(22-13(2)19)20-10-14-7-5-4-6-8-14/h4-8,15H,9-11H2,1-3H3
InChIKeyYCGAZBWVFFFVDU-UHFFFAOYSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
benzyl acetate
CID 8785
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
CID 134934696
(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
CID 67866481

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate?
The IUPAC name of (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate (CID 67779035) is (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate.
What is the SMILES notation for (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate?
The canonical SMILES for (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate is CC(=O)OCC(C)(F)CC(OCc1ccccc1)OC(C)=O.
What is the InChIKey of (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate?
The InChIKey is YCGAZBWVFFFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO5/c1-12(18)21-11-16(3,17)9-15(22-13(2)19)20-10-14-7-5-4-6-8-14/h4-8,15H,9-11H2,1-3H3.
What are the key properties of (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate?
(4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate has a molecular weight of 312.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-fluoro-2-methyl-4-phenylmethoxybutyl) acetate is sourced from PubChem (CID 67779035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).