2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate

C13H15Cl3O3 — CID 3024990

IUPAC2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3O3/c1-3-8(2)6-19-13(17)7-18-12-5-10(15)9(14)4-11(12)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCEAIEBOCMZRRGC-UHFFFAOYSA-N
MW325.62 g/mol
LogP4.61
Rot. Bonds6

About 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate

2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 3024990) has the molecular formula C13H15Cl3O3 and a molecular weight of 325.62 g/mol. Its IUPAC name is 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID3024990
Molecular FormulaC13H15Cl3O3
Molecular Weight325.62 g/mol
Exact Mass324.01
IUPAC Name2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3O3/c1-3-8(2)6-19-13(17)7-18-12-5-10(15)9(14)4-11(12)16/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCEAIEBOCMZRRGC-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55315903
2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
CID 8933011
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785756
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
N-[(2R)-1-methoxypropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832745
N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120509155
[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate (CID 3024990) is 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate is CCC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is CEAIEBOCMZRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O3/c1-3-8(2)6-19-13(17)7-18-12-5-10(15)9(14)4-11(12)16/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate?
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 325.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 3024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).