3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one

C15H18O4 — CID 103343663

IUPAC3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
SMILESCOc1ccc(CCC2(C(C)=O)CCOC2=O)cc1
InChIInChI=1S/C15H18O4/c1-11(16)15(9-10-19-14(15)17)8-7-12-3-5-13(18-2)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyNIYDYIFKDZNUEL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.15
Rot. Bonds5

About 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one

3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one (PubChem CID 103343663) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
PubChem CID103343663
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
SMILESCOc1ccc(CCC2(C(C)=O)CCOC2=O)cc1
InChIInChI=1S/C15H18O4/c1-11(16)15(9-10-19-14(15)17)8-7-12-3-5-13(18-2)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyNIYDYIFKDZNUEL-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
CID 103719445
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
4-(4-methoxyphenyl)-1-(1-propan-2-ylcyclobutyl)butan-1-one
CID 143822953
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705
methyl 3-[2-(4-methoxyphenyl)ethyl]-3-methyl-6-oxocyclohexene-1-carboxylate
CID 11066598
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
3-[2-(4-methoxyphenyl)ethyl]oxan-3-amine
CID 65445668
3-[2-(4-methoxyphenyl)ethyl]-1,3-oxazinan-2-one
CID 101496392
1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 167652584

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one (CID 103343663) is 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one is COc1ccc(CCC2(C(C)=O)CCOC2=O)cc1.
What is the InChIKey of 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one?
The InChIKey is NIYDYIFKDZNUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(16)15(9-10-19-14(15)17)8-7-12-3-5-13(18-2)6-4-12/h3-6H,7-10H2,1-2H3.
What are the key properties of 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one?
3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one is sourced from PubChem (CID 103343663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).