methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate

C12H11Cl3O3 — CID 82550932

IUPACmethyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
SMILESCOC(=O)CCCC(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3O3/c1-18-12(17)4-2-3-11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,2-4H2,1H3
InChIKeyWAQSCUNAPJSIDI-UHFFFAOYSA-N
MW309.58 g/mol
LogP4.17
Rot. Bonds5

About methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate

methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate (PubChem CID 82550932) has the molecular formula C12H11Cl3O3 and a molecular weight of 309.58 g/mol. Its IUPAC name is methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
PubChem CID82550932
Molecular FormulaC12H11Cl3O3
Molecular Weight309.58 g/mol
Exact Mass307.98
IUPAC Namemethyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
SMILESCOC(=O)CCCC(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3O3/c1-18-12(17)4-2-3-11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,2-4H2,1H3
InChIKeyWAQSCUNAPJSIDI-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
CID 82550425
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate?
The IUPAC name of methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate (CID 82550932) is methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate is COC(=O)CCCC(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate?
The InChIKey is WAQSCUNAPJSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O3/c1-18-12(17)4-2-3-11(16)7-5-9(14)10(15)6-8(7)13/h5-6H,2-4H2,1H3.
What are the key properties of methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate?
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate has a molecular weight of 309.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate is sourced from PubChem (CID 82550932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).