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

C12H13Cl3O3 — CID 21058

IUPAC2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3
InChIKeyKIIVFWSIMRWBKW-UHFFFAOYSA-N
MW311.59 g/mol
LogP4.22
Rot. Bonds5

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

2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 21058) has the molecular formula C12H13Cl3O3 and a molecular weight of 311.59 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID21058
Molecular FormulaC12H13Cl3O3
Molecular Weight311.59 g/mol
Exact Mass309.99
IUPAC Name2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3
InChIKeyKIIVFWSIMRWBKW-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.59
LogP ≤ 54.22
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

(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
Trichlorophenoxyacetic acid
CID 1480
2,4-D n-butyl ester
CID 7206
2,4-D-sodium
CID 23676704
Erbon
CID 8686
Dichlorprop
CID 8427
Fenoprop
CID 7158
2-Ethylhexyl (2,4-dichlorophenoxy)acetate
CID 61286
2,4-D Isopropyl Ester
CID 7173
Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid
CID 16002
Dichlorprop-P
CID 119435
2,4-D, butoxypropyl ester
CID 15997

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate (CID 21058) is 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate is CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is KIIVFWSIMRWBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate?
2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 311.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 21058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).