6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid

C12H10Cl2O4 — CID 14497460

IUPAC6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
SMILESO=C(O)CCC(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O4/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18/h1,3,5H,2,4,6H2,(H,17,18)
InChIKeyNWKDMTQNGJMMCX-UHFFFAOYSA-N
MW289.11 g/mol
LogP3.00
Rot. Bonds6

About 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid

6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid (PubChem CID 14497460) has the molecular formula C12H10Cl2O4 and a molecular weight of 289.11 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
PubChem CID14497460
Molecular FormulaC12H10Cl2O4
Molecular Weight289.11 g/mol
Exact Mass288.00
IUPAC Name6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
SMILESO=C(O)CCC(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O4/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18/h1,3,5H,2,4,6H2,(H,17,18)
InChIKeyNWKDMTQNGJMMCX-UHFFFAOYSA-N
XLogP3.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 68875342
CID 68875342
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349254
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
(4Z)-4-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10271176
1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
CID 105076244

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid?
The IUPAC name of 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid (CID 14497460) is 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid is O=C(O)CCC(=O)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid?
The InChIKey is NWKDMTQNGJMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4/c13-9-3-1-7(5-10(9)14)11(16)6-8(15)2-4-12(17)18/h1,3,5H,2,4,6H2,(H,17,18).
What are the key properties of 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid?
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid has a molecular weight of 289.11 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid is sourced from PubChem (CID 14497460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).