5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate

C19H25F3O5 — CID 86099446

IUPAC5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
SMILESO=C(OCCCCCOCCCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H25F3O5/c20-19(21,22)18(24)27-15-9-3-7-13-25-12-6-2-8-14-26-17(23)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2
InChIKeyWCKQKKDHQNSMHR-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.31
Rot. Bonds13

About 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate

5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate (PubChem CID 86099446) has the molecular formula C19H25F3O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate.

Molecular Properties

Compound Name5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
PubChem CID86099446
Molecular FormulaC19H25F3O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
SMILESO=C(OCCCCCOCCCCCOC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H25F3O5/c20-19(21,22)18(24)27-15-9-3-7-13-25-12-6-2-8-14-26-17(23)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2
InChIKeyWCKQKKDHQNSMHR-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
2-nonoxyethyl benzoate
CID 140608587
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate?
The IUPAC name of 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate (CID 86099446) is 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate.
What is the SMILES notation for 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate?
The canonical SMILES for 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate is O=C(OCCCCCOCCCCCOC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate?
The InChIKey is WCKQKKDHQNSMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O5/c20-19(21,22)18(24)27-15-9-3-7-13-25-12-6-2-8-14-26-17(23)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2.
What are the key properties of 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate?
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate has a molecular weight of 390.40 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate is sourced from PubChem (CID 86099446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).