2-dodecanoyloxy-4-(trifluoromethoxy)benzoate

C20H26F3O5- — CID 170681904

IUPAC2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
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)/p-1
InChIKeyJIJSLFQBEOXDRI-UHFFFAOYSA-M
MW403.42 g/mol
LogP4.78
Rot. Bonds13

About 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate

2-dodecanoyloxy-4-(trifluoromethoxy)benzoate (PubChem CID 170681904) has the molecular formula C20H26F3O5- and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
PubChem CID170681904
Molecular FormulaC20H26F3O5-
Molecular Weight403.42 g/mol
Exact Mass403.17
IUPAC Name2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
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)/p-1
InChIKeyJIJSLFQBEOXDRI-UHFFFAOYSA-M
XLogP4.78
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)benzoic acid
CID 170681905
2-octoxy-4-(trifluoromethoxy)benzoate
CID 170682079
2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
CID 154052217
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469

Frequently Asked Questions

What is the IUPAC name of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate?
The IUPAC name of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate (CID 170681904) is 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate?
The canonical SMILES for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate is CCCCCCCCCCCC(=O)Oc1cc(OC(F)(F)F)ccc1C(=O)[O-].
What is the InChIKey of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate?
The InChIKey is JIJSLFQBEOXDRI-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate?
2-dodecanoyloxy-4-(trifluoromethoxy)benzoate has a molecular weight of 403.42 g/mol, XLogP of 4.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxy-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 170681904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).