hexadecyl 2-(2,4-dichlorophenoxy)acetate

C24H38Cl2O3 — CID 154124758

IUPAChexadecyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H38Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)20-29-23-17-16-21(25)19-22(23)26/h16-17,19H,2-15,18,20H2,1H3
InChIKeyOOCUTXYQJLDMPC-UHFFFAOYSA-N
MW445.47 g/mol
LogP8.40
Rot. Bonds18

About hexadecyl 2-(2,4-dichlorophenoxy)acetate

hexadecyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 154124758) has the molecular formula C24H38Cl2O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is hexadecyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Namehexadecyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID154124758
Molecular FormulaC24H38Cl2O3
Molecular Weight445.47 g/mol
Exact Mass444.22
IUPAC Namehexadecyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H38Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)20-29-23-17-16-21(25)19-22(23)26/h16-17,19H,2-15,18,20H2,1H3
InChIKeyOOCUTXYQJLDMPC-UHFFFAOYSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-(ethyldisulfanyl)ethyl 2-(2,4-dichlorophenoxy)acetate
CID 57200637
[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
3-pyridin-4-ylpropyl 2-(2,4-dichlorophenoxy)acetate
CID 169177885
but-3-enyl 2-(2,4-dichlorophenoxy)acetate
CID 57097632
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of hexadecyl 2-(2,4-dichlorophenoxy)acetate (CID 154124758) is hexadecyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for hexadecyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for hexadecyl 2-(2,4-dichlorophenoxy)acetate is CCCCCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of hexadecyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is OOCUTXYQJLDMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)20-29-23-17-16-21(25)19-22(23)26/h16-17,19H,2-15,18,20H2,1H3.
What are the key properties of hexadecyl 2-(2,4-dichlorophenoxy)acetate?
hexadecyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 445.47 g/mol, XLogP of 8.40, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 154124758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).