2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid

C16H17Cl3O6 — CID 150112016

IUPAC2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
SMILESCCCC(C)(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C16H17Cl3O6/c1-4-5-16(2,3)7-24-14(22)10-11(19)8(17)6-9(18)12(10)25-15(23)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyDXLOHVXIXHFYLE-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.62
Rot. Bonds6

About 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid

2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid (PubChem CID 150112016) has the molecular formula C16H17Cl3O6 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
PubChem CID150112016
Molecular FormulaC16H17Cl3O6
Molecular Weight411.67 g/mol
Exact Mass410.01
IUPAC Name2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
SMILESCCCC(C)(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C16H17Cl3O6/c1-4-5-16(2,3)7-24-14(22)10-11(19)8(17)6-9(18)12(10)25-15(23)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21)
InChIKeyDXLOHVXIXHFYLE-UHFFFAOYSA-N
XLogP4.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid?
The IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid (CID 150112016) is 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid is CCCC(C)(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid?
The InChIKey is DXLOHVXIXHFYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3O6/c1-4-5-16(2,3)7-24-14(22)10-11(19)8(17)6-9(18)12(10)25-15(23)13(20)21/h6H,4-5,7H2,1-3H3,(H,20,21).
What are the key properties of 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid?
2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid has a molecular weight of 411.67 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid is sourced from PubChem (CID 150112016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).