2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate

C16H21Cl3O4 — CID 138394605

IUPAC2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(C)COC(C)COC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O4/c1-9(2)7-21-10(3)8-22-16(20)11(4)23-15-6-13(18)12(17)5-14(15)19/h5-6,9-11H,7-8H2,1-4H3
InChIKeyKMCDYIVFKRLFCS-UHFFFAOYSA-N
MW383.70 g/mol
LogP5.02
Rot. Bonds8

About 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate

2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 138394605) has the molecular formula C16H21Cl3O4 and a molecular weight of 383.70 g/mol. Its IUPAC name is 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID138394605
Molecular FormulaC16H21Cl3O4
Molecular Weight383.70 g/mol
Exact Mass382.05
IUPAC Name2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCC(C)COC(C)COC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O4/c1-9(2)7-21-10(3)8-22-16(20)11(4)23-15-6-13(18)12(17)5-14(15)19/h5-6,9-11H,7-8H2,1-4H3
InChIKeyKMCDYIVFKRLFCS-UHFFFAOYSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 57376295
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
CID 3641966
2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate
CID 23841
2,3-dihydroxypropyl 2-(2,4-dichlorophenoxy)propanoate
CID 90904922
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate (CID 138394605) is 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate is CC(C)COC(C)COC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is KMCDYIVFKRLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O4/c1-9(2)7-21-10(3)8-22-16(20)11(4)23-15-6-13(18)12(17)5-14(15)19/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate?
2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 383.70 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 138394605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).