(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate

C18H26Cl2O3 — CID 175494569

IUPAC(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(C)CC(Cl)CC(C)C
InChIInChI=1S/C18H26Cl2O3/c1-12(2)7-16(20)8-13(3)10-23-18(21)11-22-17-6-5-15(19)9-14(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3
InChIKeyNTKORMXQQBNYCT-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.25
Rot. Bonds9

About (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate

(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 175494569) has the molecular formula C18H26Cl2O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID175494569
Molecular FormulaC18H26Cl2O3
Molecular Weight361.31 g/mol
Exact Mass360.13
IUPAC Name(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(C)CC(Cl)CC(C)C
InChIInChI=1S/C18H26Cl2O3/c1-12(2)7-16(20)8-13(3)10-23-18(21)11-22-17-6-5-15(19)9-14(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3
InChIKeyNTKORMXQQBNYCT-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021109
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230897
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021089
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230900
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate (CID 175494569) is (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC(C)CC(Cl)CC(C)C.
What is the InChIKey of (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is NTKORMXQQBNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2O3/c1-12(2)7-16(20)8-13(3)10-23-18(21)11-22-17-6-5-15(19)9-14(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3.
What are the key properties of (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate?
(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 361.31 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 175494569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).