butyl 4-oxo-4-(4-propoxyphenyl)butanoate

C17H24O4 — CID 60731121

IUPACbutyl 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C17H24O4/c1-3-5-13-21-17(19)11-10-16(18)14-6-8-15(9-7-14)20-12-4-2/h6-9H,3-5,10-13H2,1-2H3
InChIKeyHPALXCXVIQLHLO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.78
Rot. Bonds10

About butyl 4-oxo-4-(4-propoxyphenyl)butanoate

butyl 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 60731121) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is butyl 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Namebutyl 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID60731121
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namebutyl 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCCOC(=O)CCC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C17H24O4/c1-3-5-13-21-17(19)11-10-16(18)14-6-8-15(9-7-14)20-12-4-2/h6-9H,3-5,10-13H2,1-2H3
InChIKeyHPALXCXVIQLHLO-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of butyl 4-oxo-4-(4-propoxyphenyl)butanoate (CID 60731121) is butyl 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for butyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for butyl 4-oxo-4-(4-propoxyphenyl)butanoate is CCCCOC(=O)CCC(=O)c1ccc(OCCC)cc1.
What is the InChIKey of butyl 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is HPALXCXVIQLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-5-13-21-17(19)11-10-16(18)14-6-8-15(9-7-14)20-12-4-2/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of butyl 4-oxo-4-(4-propoxyphenyl)butanoate?
butyl 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 292.38 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 60731121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).