[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate

C17H19F5O4 — CID 91712878

IUPAC[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F5O4/c1-2-3-4-5-6-11-14(23)25-12-9-7-8-10-13(12)26-15(24)16(18,19)17(20,21)22/h7-10H,2-6,11H2,1H3
InChIKeyKGUIYNVSWVMONX-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.06
Rot. Bonds9

About [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate

[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate (PubChem CID 91712878) has the molecular formula C17H19F5O4 and a molecular weight of 382.33 g/mol. Its IUPAC name is [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
PubChem CID91712878
Molecular FormulaC17H19F5O4
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F5O4/c1-2-3-4-5-6-11-14(23)25-12-9-7-8-10-13(12)26-15(24)16(18,19)17(20,21)22/h7-10H,2-6,11H2,1H3
InChIKeyKGUIYNVSWVMONX-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-propan-2-yloxyphenyl) octanoate
CID 573469
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate?
The IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate (CID 91712878) is [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate.
What is the SMILES notation for [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate?
The canonical SMILES for [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate is CCCCCCCC(=O)Oc1ccccc1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate?
The InChIKey is KGUIYNVSWVMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O4/c1-2-3-4-5-6-11-14(23)25-12-9-7-8-10-13(12)26-15(24)16(18,19)17(20,21)22/h7-10H,2-6,11H2,1H3.
What are the key properties of [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate?
[2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate has a molecular weight of 382.33 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] octanoate is sourced from PubChem (CID 91712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).