ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate

C14H18O3 — CID 134632303

IUPACethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCC=O)c1C
InChIInChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-4-6-12(11(13)2)8-5-9-15/h4,6-7,9H,3,5,8,10H2,1-2H3
InChIKeyATQYUNDYALWRPZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.23
Rot. Bonds6

About ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate

ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate (PubChem CID 134632303) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
PubChem CID134632303
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCC=O)c1C
InChIInChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-4-6-12(11(13)2)8-5-9-15/h4,6-7,9H,3,5,8,10H2,1-2H3
InChIKeyATQYUNDYALWRPZ-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate (CID 134632303) is ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate is CCOC(=O)Cc1cccc(CCC=O)c1C.
What is the InChIKey of ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate?
The InChIKey is ATQYUNDYALWRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-4-6-12(11(13)2)8-5-9-15/h4,6-7,9H,3,5,8,10H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate?
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate has a molecular weight of 234.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate is sourced from PubChem (CID 134632303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).