(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid

C26H41F3O3 — CID 11190354

IUPAC(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(20-25(30)31)32-21-22-16-18-23(19-17-22)26(27,28)29/h16-19,24H,2-15,20-21H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyFVGKIFLHULVYPD-XMMPIXPASA-N
MW458.61 g/mol
LogP8.55
Rot. Bonds19

About (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid

(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid (PubChem CID 11190354) has the molecular formula C26H41F3O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid
PubChem CID11190354
Molecular FormulaC26H41F3O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(20-25(30)31)32-21-22-16-18-23(19-17-22)26(27,28)29/h16-19,24H,2-15,20-21H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyFVGKIFLHULVYPD-XMMPIXPASA-N
XLogP8.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid?
The IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid (CID 11190354) is (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid.
What is the SMILES notation for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid?
The canonical SMILES for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid is CCCCCCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid?
The InChIKey is FVGKIFLHULVYPD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(20-25(30)31)32-21-22-16-18-23(19-17-22)26(27,28)29/h16-19,24H,2-15,20-21H2,1H3,(H,30,31)/t24-/m1/s1.
What are the key properties of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid?
(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid has a molecular weight of 458.61 g/mol, XLogP of 8.55, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoic acid is sourced from PubChem (CID 11190354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).