hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate

C16H19Cl3O5 — CID 91699272

IUPAChexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O5/c1-2-3-4-5-6-23-14(20)9-22-10-15(21)24-16-12(18)7-11(17)8-13(16)19/h7-8H,2-6,9-10H2,1H3
InChIKeyLKHKXTBAYIYREV-UHFFFAOYSA-N
MW397.68 g/mol
LogP4.69
Rot. Bonds10

About hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate

hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate (PubChem CID 91699272) has the molecular formula C16H19Cl3O5 and a molecular weight of 397.68 g/mol. Its IUPAC name is hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate.

Molecular Properties

Compound Namehexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
PubChem CID91699272
Molecular FormulaC16H19Cl3O5
Molecular Weight397.68 g/mol
Exact Mass396.03
IUPAC Namehexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O5/c1-2-3-4-5-6-23-14(20)9-22-10-15(21)24-16-12(18)7-11(17)8-13(16)19/h7-8H,2-6,9-10H2,1H3
InChIKeyLKHKXTBAYIYREV-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.68
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
1-O-heptadecyl 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91695702
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate?
The IUPAC name of hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate (CID 91699272) is hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate.
What is the SMILES notation for hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate?
The canonical SMILES for hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate is CCCCCCOC(=O)COCC(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate?
The InChIKey is LKHKXTBAYIYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O5/c1-2-3-4-5-6-23-14(20)9-22-10-15(21)24-16-12(18)7-11(17)8-13(16)19/h7-8H,2-6,9-10H2,1H3.
What are the key properties of hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate?
hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate has a molecular weight of 397.68 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate is sourced from PubChem (CID 91699272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).