ethyl 2-(4-butylphenyl)-2-oxoacetate

C14H18O3 — CID 2758813

IUPACethyl 2-(4-butylphenyl)-2-oxoacetate
SMILESCCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C14H18O3/c1-3-5-6-11-7-9-12(10-8-11)13(15)14(16)17-4-2/h7-10H,3-6H2,1-2H3
InChIKeyBZIQPQASSBKVPG-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.78
Rot. Bonds6

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

ethyl 2-(4-butylphenyl)-2-oxoacetate (PubChem CID 2758813) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-(4-butylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-butylphenyl)-2-oxoacetate
PubChem CID2758813
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-(4-butylphenyl)-2-oxoacetate
SMILESCCCCc1ccc(C(=O)C(=O)OCC)cc1
InChIInChI=1S/C14H18O3/c1-3-5-6-11-7-9-12(10-8-11)13(15)14(16)17-4-2/h7-10H,3-6H2,1-2H3
InChIKeyBZIQPQASSBKVPG-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-butylphenyl)-2-oxoacetate (CID 2758813) is ethyl 2-(4-butylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-butylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-butylphenyl)-2-oxoacetate is CCCCc1ccc(C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-butylphenyl)-2-oxoacetate?
The InChIKey is BZIQPQASSBKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-5-6-11-7-9-12(10-8-11)13(15)14(16)17-4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-butylphenyl)-2-oxoacetate?
ethyl 2-(4-butylphenyl)-2-oxoacetate has a molecular weight of 234.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butylphenyl)-2-oxoacetate is sourced from PubChem (CID 2758813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).