4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid

C16H19F3O6 — CID 69484770

IUPAC4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCCCc1ccc(C(=O)O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18O4.C2HF3O2/c1-10-9-12(14(16)17)8-7-11(10)5-3-4-6-13(15)18-2;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyNIFCVPSONLZEBM-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.21
Rot. Bonds6

About 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid

4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69484770) has the molecular formula C16H19F3O6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID69484770
Molecular FormulaC16H19F3O6
Molecular Weight364.32 g/mol
Exact Mass364.11
IUPAC Name4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCCCc1ccc(C(=O)O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18O4.C2HF3O2/c1-10-9-12(14(16)17)8-7-11(10)5-3-4-6-13(15)18-2;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyNIFCVPSONLZEBM-UHFFFAOYSA-N
XLogP3.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
4-decanoyloxy-3-methylbenzoic acid
CID 54398036
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 69484770) is 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid is COC(=O)CCCCc1ccc(C(=O)O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NIFCVPSONLZEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C2HF3O2/c1-10-9-12(14(16)17)8-7-11(10)5-3-4-6-13(15)18-2;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid?
4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 364.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69484770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).