octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

C17H23F3O4 — CID 102443372

IUPACoctyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1c(O)cc(OC)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-3-4-5-6-7-8-9-24-16(22)15-13(17(18,19)20)10-12(23-2)11-14(15)21/h10-11,21H,3-9H2,1-2H3
InChIKeyUVMKCIBHJCYICU-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.94
Rot. Bonds9

About octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (PubChem CID 102443372) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoctyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
PubChem CID102443372
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Nameoctyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCOC(=O)c1c(O)cc(OC)cc1C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-3-4-5-6-7-8-9-24-16(22)15-13(17(18,19)20)10-12(23-2)11-14(15)21/h10-11,21H,3-9H2,1-2H3
InChIKeyUVMKCIBHJCYICU-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
CID 102443369
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The IUPAC name of octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (CID 102443372) is octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.
What is the SMILES notation for octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The canonical SMILES for octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is CCCCCCCCOC(=O)c1c(O)cc(OC)cc1C(F)(F)F.
What is the InChIKey of octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The InChIKey is UVMKCIBHJCYICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-3-4-5-6-7-8-9-24-16(22)15-13(17(18,19)20)10-12(23-2)11-14(15)21/h10-11,21H,3-9H2,1-2H3.
What are the key properties of octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate has a molecular weight of 348.36 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 102443372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).