6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate

C16H21Cl3O3 — CID 518275

IUPAC6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)CCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyLRDPQMJVRJVAOH-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.79
Rot. Bonds9

About 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate

6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 518275) has the molecular formula C16H21Cl3O3 and a molecular weight of 367.70 g/mol. Its IUPAC name is 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID518275
Molecular FormulaC16H21Cl3O3
Molecular Weight367.70 g/mol
Exact Mass366.06
IUPAC Name6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(C)CCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyLRDPQMJVRJVAOH-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate (CID 518275) is 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate is CC(C)CCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is LRDPQMJVRJVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O3/c1-11(2)6-4-3-5-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate?
6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 367.70 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 518275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).