ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate

C17H20Cl2O4 — CID 57444489

IUPACethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2O4/c1-3-23-16(21)7-5-4-6-13(11(2)20)17(22)12-8-9-14(18)15(19)10-12/h8-10,13H,3-7H2,1-2H3
InChIKeyZDCCYKMRDUIJSO-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.50
Rot. Bonds9

About ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate

ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate (PubChem CID 57444489) has the molecular formula C17H20Cl2O4 and a molecular weight of 359.25 g/mol. Its IUPAC name is ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
PubChem CID57444489
Molecular FormulaC17H20Cl2O4
Molecular Weight359.25 g/mol
Exact Mass358.07
IUPAC Nameethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
SMILESCCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2O4/c1-3-23-16(21)7-5-4-6-13(11(2)20)17(22)12-8-9-14(18)15(19)10-12/h8-10,13H,3-7H2,1-2H3
InChIKeyZDCCYKMRDUIJSO-UHFFFAOYSA-N
XLogP4.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
CID 57444495
ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
CID 57444486
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
CID 69309320
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate?
The IUPAC name of ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate (CID 57444489) is ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate.
What is the SMILES notation for ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate?
The canonical SMILES for ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate is CCOC(=O)CCCCC(C(C)=O)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate?
The InChIKey is ZDCCYKMRDUIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2O4/c1-3-23-16(21)7-5-4-6-13(11(2)20)17(22)12-8-9-14(18)15(19)10-12/h8-10,13H,3-7H2,1-2H3.
What are the key properties of ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate?
ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate has a molecular weight of 359.25 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate is sourced from PubChem (CID 57444489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).