methyl 2-(4-chlorobenzoyl)-4-oxohexanoate

C14H15ClO4 — CID 11219801

IUPACmethyl 2-(4-chlorobenzoyl)-4-oxohexanoate
SMILESCCC(=O)CC(C(=O)OC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClO4/c1-3-11(16)8-12(14(18)19-2)13(17)9-4-6-10(15)7-5-9/h4-7,12H,3,8H2,1-2H3
InChIKeyBEQYGIJAQLSEHY-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-(4-chlorobenzoyl)-4-oxohexanoate

methyl 2-(4-chlorobenzoyl)-4-oxohexanoate (PubChem CID 11219801) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is methyl 2-(4-chlorobenzoyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobenzoyl)-4-oxohexanoate
PubChem CID11219801
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-(4-chlorobenzoyl)-4-oxohexanoate
SMILESCCC(=O)CC(C(=O)OC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClO4/c1-3-11(16)8-12(14(18)19-2)13(17)9-4-6-10(15)7-5-9/h4-7,12H,3,8H2,1-2H3
InChIKeyBEQYGIJAQLSEHY-UHFFFAOYSA-N
XLogP2.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.68
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

methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
CID 69196430
CID 69196430
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobenzoyl)-4-oxohexanoate?
The IUPAC name of methyl 2-(4-chlorobenzoyl)-4-oxohexanoate (CID 11219801) is methyl 2-(4-chlorobenzoyl)-4-oxohexanoate.
What is the SMILES notation for methyl 2-(4-chlorobenzoyl)-4-oxohexanoate?
The canonical SMILES for methyl 2-(4-chlorobenzoyl)-4-oxohexanoate is CCC(=O)CC(C(=O)OC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorobenzoyl)-4-oxohexanoate?
The InChIKey is BEQYGIJAQLSEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-3-11(16)8-12(14(18)19-2)13(17)9-4-6-10(15)7-5-9/h4-7,12H,3,8H2,1-2H3.
What are the key properties of methyl 2-(4-chlorobenzoyl)-4-oxohexanoate?
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate has a molecular weight of 282.72 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobenzoyl)-4-oxohexanoate is sourced from PubChem (CID 11219801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).