ethyl 4-oxo-4-(4-pentylphenyl)butanoate

C17H24O3 — CID 24727550

IUPACethyl 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C17H24O3/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20-4-2/h8-11H,3-7,12-13H2,1-2H3
InChIKeyRILMNOLQUNDRCN-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.95
Rot. Bonds9

About ethyl 4-oxo-4-(4-pentylphenyl)butanoate

ethyl 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 24727550) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID24727550
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC)cc1
InChIInChI=1S/C17H24O3/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20-4-2/h8-11H,3-7,12-13H2,1-2H3
InChIKeyRILMNOLQUNDRCN-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198067
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198076
ethyl 4-octylbenzoate
CID 19591720
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 55454084
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 42981679
ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate
CID 42697624
3-(dimethylamino)-1-(4-pentylphenyl)propan-1-one
CID 3951967

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4-pentylphenyl)butanoate (CID 24727550) is ethyl 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is RILMNOLQUNDRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17(19)20-4-2/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of ethyl 4-oxo-4-(4-pentylphenyl)butanoate?
ethyl 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 276.38 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 24727550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).