[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate

C16H19F3O4 — CID 134845557

IUPAC[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate
SMILESCC(=O)OCCC(CCc1ccc(C(F)(F)F)cc1)OC(C)=O
InChIInChI=1S/C16H19F3O4/c1-11(20)22-10-9-15(23-12(2)21)8-5-13-3-6-14(7-4-13)16(17,18)19/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyGYLWVXUOIJXDCZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.52
Rot. Bonds7

About [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate

[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate (PubChem CID 134845557) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate
PubChem CID134845557
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate
SMILESCC(=O)OCCC(CCc1ccc(C(F)(F)F)cc1)OC(C)=O
InChIInChI=1S/C16H19F3O4/c1-11(20)22-10-9-15(23-12(2)21)8-5-13-3-6-14(7-4-13)16(17,18)19/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyGYLWVXUOIJXDCZ-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate?
The IUPAC name of [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate (CID 134845557) is [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate is CC(=O)OCCC(CCc1ccc(C(F)(F)F)cc1)OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate?
The InChIKey is GYLWVXUOIJXDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-11(20)22-10-9-15(23-12(2)21)8-5-13-3-6-14(7-4-13)16(17,18)19/h3-4,6-7,15H,5,8-10H2,1-2H3.
What are the key properties of [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate?
[3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate has a molecular weight of 332.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[4-(trifluoromethyl)phenyl]pentyl] acetate is sourced from PubChem (CID 134845557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).