acetyl 2-(4-chloro-2-methylphenoxy)acetate

C11H11ClO4 — CID 175377307

IUPACacetyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C11H11ClO4/c1-7-5-9(12)3-4-10(7)15-6-11(14)16-8(2)13/h3-5H,6H2,1-2H3
InChIKeyHQEWWODQUCDORB-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.12
Rot. Bonds3

About acetyl 2-(4-chloro-2-methylphenoxy)acetate

acetyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 175377307) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is acetyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Nameacetyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID175377307
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Nameacetyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCC(=O)OC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C11H11ClO4/c1-7-5-9(12)3-4-10(7)15-6-11(14)16-8(2)13/h3-5H,6H2,1-2H3
InChIKeyHQEWWODQUCDORB-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
[[2-(4-chloro-2-methylphenoxy)acetyl]amino] acetate
CID 154313785
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
(5-acetyl-2-methoxyphenyl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7779381
(4-chloro-2,6-dimethylheptyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 175494569
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of acetyl 2-(4-chloro-2-methylphenoxy)acetate (CID 175377307) is acetyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for acetyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for acetyl 2-(4-chloro-2-methylphenoxy)acetate is CC(=O)OC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of acetyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is HQEWWODQUCDORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-7-5-9(12)3-4-10(7)15-6-11(14)16-8(2)13/h3-5H,6H2,1-2H3.
What are the key properties of acetyl 2-(4-chloro-2-methylphenoxy)acetate?
acetyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 242.66 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 175377307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).