[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate

C13H17F3O3 — CID 166967456

IUPAC[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1=C(C(F)(F)F)CC(C)C=C1
InChIInChI=1S/C13H17F3O3/c1-9-3-4-10(11(7-9)13(14,15)16)8-19-12(17)5-6-18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyAUFCNERVWGFISG-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.02
Rot. Bonds5

About [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate

[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate (PubChem CID 166967456) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate.

Molecular Properties

Compound Name[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate
PubChem CID166967456
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate
SMILESCOCCC(=O)OCC1=C(C(F)(F)F)CC(C)C=C1
InChIInChI=1S/C13H17F3O3/c1-9-3-4-10(11(7-9)13(14,15)16)8-19-12(17)5-6-18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyAUFCNERVWGFISG-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate?
The IUPAC name of [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate (CID 166967456) is [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate.
What is the SMILES notation for [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate?
The canonical SMILES for [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate is COCCC(=O)OCC1=C(C(F)(F)F)CC(C)C=C1.
What is the InChIKey of [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate?
The InChIKey is AUFCNERVWGFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-9-3-4-10(11(7-9)13(14,15)16)8-19-12(17)5-6-18-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate?
[4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate has a molecular weight of 278.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl 3-methoxypropanoate is sourced from PubChem (CID 166967456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).