ethyl 2-(4-dodecylphenyl)-2-oxoacetate

C22H34O3 — CID 141306424

IUPACethyl 2-(4-dodecylphenyl)-2-oxoacetate
SMILESCCCCCCCCCCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(24)25-4-2/h15-18H,3-14H2,1-2H3
InChIKeyNIZZNVQAMNQVFV-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.90
Rot. Bonds14

About ethyl 2-(4-dodecylphenyl)-2-oxoacetate

ethyl 2-(4-dodecylphenyl)-2-oxoacetate (PubChem CID 141306424) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is ethyl 2-(4-dodecylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-dodecylphenyl)-2-oxoacetate
PubChem CID141306424
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nameethyl 2-(4-dodecylphenyl)-2-oxoacetate
SMILESCCCCCCCCCCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(24)25-4-2/h15-18H,3-14H2,1-2H3
InChIKeyNIZZNVQAMNQVFV-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-dodecylphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
4-octylbenzamide;hydrochloride
CID 131740255
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-dodecylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-dodecylphenyl)-2-oxoacetate (CID 141306424) is ethyl 2-(4-dodecylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-dodecylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-dodecylphenyl)-2-oxoacetate is CCCCCCCCCCCCc1ccc(C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-dodecylphenyl)-2-oxoacetate?
The InChIKey is NIZZNVQAMNQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(23)22(24)25-4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of ethyl 2-(4-dodecylphenyl)-2-oxoacetate?
ethyl 2-(4-dodecylphenyl)-2-oxoacetate has a molecular weight of 346.51 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-dodecylphenyl)-2-oxoacetate is sourced from PubChem (CID 141306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).