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

C15H19Cl3O3 — CID 102439223

IUPACheptyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O3/c1-2-3-4-5-6-7-20-15(19)10-21-14-9-12(17)11(16)8-13(14)18/h8-9H,2-7,10H2,1H3
InChIKeyCVTMBNPEIXCVLS-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.54
Rot. Bonds9

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

heptyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 102439223) has the molecular formula C15H19Cl3O3 and a molecular weight of 353.67 g/mol. Its IUPAC name is heptyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Nameheptyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID102439223
Molecular FormulaC15H19Cl3O3
Molecular Weight353.67 g/mol
Exact Mass352.04
IUPAC Nameheptyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H19Cl3O3/c1-2-3-4-5-6-7-20-15(19)10-21-14-9-12(17)11(16)8-13(14)18/h8-9H,2-7,10H2,1H3
InChIKeyCVTMBNPEIXCVLS-UHFFFAOYSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
1,2,4-trichloro-5-undecoxybenzene
CID 518118
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
CID 8933011
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of heptyl 2-(2,4,5-trichlorophenoxy)acetate (CID 102439223) is heptyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for heptyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for heptyl 2-(2,4,5-trichlorophenoxy)acetate is CCCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of heptyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is CVTMBNPEIXCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3O3/c1-2-3-4-5-6-7-20-15(19)10-21-14-9-12(17)11(16)8-13(14)18/h8-9H,2-7,10H2,1H3.
What are the key properties of heptyl 2-(2,4,5-trichlorophenoxy)acetate?
heptyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 353.67 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 102439223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).