ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate

C15H18O5 — CID 58035777

IUPACethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
SMILESCCOC(=O)c1cc(C(C)=O)cc(C(=O)CCCO)c1
InChIInChI=1S/C15H18O5/c1-3-20-15(19)13-8-11(10(2)17)7-12(9-13)14(18)5-4-6-16/h7-9,16H,3-6H2,1-2H3
InChIKeyYAORPIXJZNQIHE-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.02
Rot. Bonds7

About ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate

ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate (PubChem CID 58035777) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
PubChem CID58035777
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
SMILESCCOC(=O)c1cc(C(C)=O)cc(C(=O)CCCO)c1
InChIInChI=1S/C15H18O5/c1-3-20-15(19)13-8-11(10(2)17)7-12(9-13)14(18)5-4-6-16/h7-9,16H,3-6H2,1-2H3
InChIKeyYAORPIXJZNQIHE-UHFFFAOYSA-N
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate?
The IUPAC name of ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate (CID 58035777) is ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate.
What is the SMILES notation for ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate?
The canonical SMILES for ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate is CCOC(=O)c1cc(C(C)=O)cc(C(=O)CCCO)c1.
What is the InChIKey of ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate?
The InChIKey is YAORPIXJZNQIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-20-15(19)13-8-11(10(2)17)7-12(9-13)14(18)5-4-6-16/h7-9,16H,3-6H2,1-2H3.
What are the key properties of ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate?
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate has a molecular weight of 278.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate is sourced from PubChem (CID 58035777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).