2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate

C20H25F5O4 — CID 139777167

IUPAC2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F5O4/c1-2-3-4-5-6-7-8-9-17(26)29-16-12-10-15(11-13-16)18(27)28-14-19(21,22)20(23,24)25/h10-13H,2-9,14H2,1H3
InChIKeyHFYCABYVBYGZFM-UHFFFAOYSA-N
MW424.41 g/mol
LogP6.09
Rot. Bonds12

About 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate

2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate (PubChem CID 139777167) has the molecular formula C20H25F5O4 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
PubChem CID139777167
Molecular FormulaC20H25F5O4
Molecular Weight424.41 g/mol
Exact Mass424.17
IUPAC Name2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F5O4/c1-2-3-4-5-6-7-8-9-17(26)29-16-12-10-15(11-13-16)18(27)28-14-19(21,22)20(23,24)25/h10-13H,2-9,14H2,1H3
InChIKeyHFYCABYVBYGZFM-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.09
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

1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
benzyl 4-tridecanoyloxybenzoate
CID 22002898
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
(4-acetylphenyl) hexanoate
CID 12627444
(4-aminophenyl) hexadecanoate
CID 12781238
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate (CID 139777167) is 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate is CCCCCCCCCC(=O)Oc1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate?
The InChIKey is HFYCABYVBYGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O4/c1-2-3-4-5-6-7-8-9-17(26)29-16-12-10-15(11-13-16)18(27)28-14-19(21,22)20(23,24)25/h10-13H,2-9,14H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate?
2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate has a molecular weight of 424.41 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate is sourced from PubChem (CID 139777167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).