2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid

C20H27F3O5 — CID 170681905

IUPAC2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid
SMILESCCCCCCCCCCCC(=O)Oc1cc(OC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C20H27F3O5/c1-2-3-4-5-6-7-8-9-10-11-18(24)27-17-14-15(28-20(21,22)23)12-13-16(17)19(25)26/h12-14H,2-11H2,1H3,(H,25,26)
InChIKeyJIJSLFQBEOXDRI-UHFFFAOYSA-N
MW404.43 g/mol
LogP6.11
Rot. Bonds13

About 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid

2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid (PubChem CID 170681905) has the molecular formula C20H27F3O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid
PubChem CID170681905
Molecular FormulaC20H27F3O5
Molecular Weight404.43 g/mol
Exact Mass404.18
IUPAC Name2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid
SMILESCCCCCCCCCCCC(=O)Oc1cc(OC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C20H27F3O5/c1-2-3-4-5-6-7-8-9-10-11-18(24)27-17-14-15(28-20(21,22)23)12-13-16(17)19(25)26/h12-14H,2-11H2,1H3,(H,25,26)
InChIKeyJIJSLFQBEOXDRI-UHFFFAOYSA-N
XLogP6.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681872
2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681904
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
4-decoxy-2-hexoxybenzoic acid
CID 141156533
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
3-dodecanoyloxyphthalic acid
CID 139623871
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864

Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid (CID 170681905) is 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid is CCCCCCCCCCCC(=O)Oc1cc(OC(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid?
The InChIKey is JIJSLFQBEOXDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O5/c1-2-3-4-5-6-7-8-9-10-11-18(24)27-17-14-15(28-20(21,22)23)12-13-16(17)19(25)26/h12-14H,2-11H2,1H3,(H,25,26).
What are the key properties of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid?
2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid has a molecular weight of 404.43 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170681905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).