(2,3,4,5,6-pentafluorophenyl) hexadecanoate

C22H31F5O2 — CID 3955933

IUPAC(2,3,4,5,6-pentafluorophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)29-22-20(26)18(24)17(23)19(25)21(22)27/h2-15H2,1H3
InChIKeySTGCKLMCGBBPOO-UHFFFAOYSA-N
MW422.48 g/mol
LogP7.77
Rot. Bonds15

About (2,3,4,5,6-pentafluorophenyl) hexadecanoate

(2,3,4,5,6-pentafluorophenyl) hexadecanoate (PubChem CID 3955933) has the molecular formula C22H31F5O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) hexadecanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) hexadecanoate
PubChem CID3955933
Molecular FormulaC22H31F5O2
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(2,3,4,5,6-pentafluorophenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)29-22-20(26)18(24)17(23)19(25)21(22)27/h2-15H2,1H3
InChIKeySTGCKLMCGBBPOO-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) hexadecanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) hexadecanoate (CID 3955933) is (2,3,4,5,6-pentafluorophenyl) hexadecanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) hexadecanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) hexadecanoate?
The InChIKey is STGCKLMCGBBPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28)29-22-20(26)18(24)17(23)19(25)21(22)27/h2-15H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) hexadecanoate?
(2,3,4,5,6-pentafluorophenyl) hexadecanoate has a molecular weight of 422.48 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) hexadecanoate is sourced from PubChem (CID 3955933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).