ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate

C22H30O6 — CID 23583246

IUPACethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)C(=O)c1ccc(CCCCCOC(C)=O)cc1
InChIInChI=1S/C22H30O6/c1-5-27-22(26)20(16(3)23)15(2)21(25)19-12-10-18(11-13-19)9-7-6-8-14-28-17(4)24/h10-13,15,20H,5-9,14H2,1-4H3
InChIKeyXXLXERZGWIOAAA-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.55
Rot. Bonds12

About ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate

ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate (PubChem CID 23583246) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate
PubChem CID23583246
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Nameethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)C(=O)c1ccc(CCCCCOC(C)=O)cc1
InChIInChI=1S/C22H30O6/c1-5-27-22(26)20(16(3)23)15(2)21(25)19-12-10-18(11-13-19)9-7-6-8-14-28-17(4)24/h10-13,15,20H,5-9,14H2,1-4H3
InChIKeyXXLXERZGWIOAAA-UHFFFAOYSA-N
XLogP3.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.55
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

6-(4-chlorophenyl)hexyl acetate
CID 139787467
4-(4-iodophenyl)butyl acetate
CID 67358099
3-amino-2-methyl-1-(4-propylphenyl)butan-1-one
CID 116612122
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate (CID 23583246) is ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate is CCOC(=O)C(C(C)=O)C(C)C(=O)c1ccc(CCCCCOC(C)=O)cc1.
What is the InChIKey of ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate?
The InChIKey is XXLXERZGWIOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-5-27-22(26)20(16(3)23)15(2)21(25)19-12-10-18(11-13-19)9-7-6-8-14-28-17(4)24/h10-13,15,20H,5-9,14H2,1-4H3.
What are the key properties of ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate?
ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate has a molecular weight of 390.48 g/mol, XLogP of 3.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-[4-(5-acetyloxypentyl)phenyl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 23583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).