(3-acetylphenyl) 4-methoxybutanoate

C13H16O4 — CID 86997678

IUPAC(3-acetylphenyl) 4-methoxybutanoate
SMILESCOCCCC(=O)Oc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16O4/c1-10(14)11-5-3-6-12(9-11)17-13(15)7-4-8-16-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyATGLZUOVUIWQKF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds6

About (3-acetylphenyl) 4-methoxybutanoate

(3-acetylphenyl) 4-methoxybutanoate (PubChem CID 86997678) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3-acetylphenyl) 4-methoxybutanoate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-methoxybutanoate
PubChem CID86997678
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3-acetylphenyl) 4-methoxybutanoate
SMILESCOCCCC(=O)Oc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16O4/c1-10(14)11-5-3-6-12(9-11)17-13(15)7-4-8-16-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyATGLZUOVUIWQKF-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
(3-acetylphenyl) 4-thiophen-2-ylbutanoate
CID 86975484
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
3-pentanoyloxybenzoic acid
CID 54854776
(3-acetylphenyl) 3-(3-bromophenyl)propanoate
CID 78779771
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
(3-acetylphenyl) carbonochloridate
CID 13097700
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
(3-carbonochloridoylphenyl) undecanoate
CID 141114189

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-methoxybutanoate?
The IUPAC name of (3-acetylphenyl) 4-methoxybutanoate (CID 86997678) is (3-acetylphenyl) 4-methoxybutanoate.
What is the SMILES notation for (3-acetylphenyl) 4-methoxybutanoate?
The canonical SMILES for (3-acetylphenyl) 4-methoxybutanoate is COCCCC(=O)Oc1cccc(C(C)=O)c1.
What is the InChIKey of (3-acetylphenyl) 4-methoxybutanoate?
The InChIKey is ATGLZUOVUIWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)11-5-3-6-12(9-11)17-13(15)7-4-8-16-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of (3-acetylphenyl) 4-methoxybutanoate?
(3-acetylphenyl) 4-methoxybutanoate has a molecular weight of 236.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 4-methoxybutanoate is sourced from PubChem (CID 86997678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).