diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate

C26H38O6 — CID 158378453

IUPACdiethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate
SMILESCCCCCCCCc1ccc(C(=O)CC(CC(C)=O)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H38O6/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)23(28)19-26(18-20(4)27,24(29)31-6-2)25(30)32-7-3/h14-17H,5-13,18-19H2,1-4H3
InChIKeyFNUNWQFVGTXKKP-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.25
Rot. Bonds16

About diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate

diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate (PubChem CID 158378453) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate
PubChem CID158378453
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namediethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate
SMILESCCCCCCCCc1ccc(C(=O)CC(CC(C)=O)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H38O6/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)23(28)19-26(18-20(4)27,24(29)31-6-2)25(30)32-7-3/h14-17H,5-13,18-19H2,1-4H3
InChIKeyFNUNWQFVGTXKKP-UHFFFAOYSA-N
XLogP5.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-octylbenzoate
CID 19591720
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
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ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate?
The IUPAC name of diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate (CID 158378453) is diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate?
The canonical SMILES for diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate is CCCCCCCCc1ccc(C(=O)CC(CC(C)=O)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate?
The InChIKey is FNUNWQFVGTXKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)23(28)19-26(18-20(4)27,24(29)31-6-2)25(30)32-7-3/h14-17H,5-13,18-19H2,1-4H3.
What are the key properties of diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate?
diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate has a molecular weight of 446.58 g/mol, XLogP of 5.25, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-octylphenyl)-2-oxoethyl]-2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 158378453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).