ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate

C16H22O4 — CID 69039070

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C16H22O4/c1-3-19-15(17)10-8-13-6-5-7-14(12-13)9-11-16(18)20-4-2/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyRFUNVPSJPKFQKX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.68
Rot. Bonds8

About ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate

ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate (PubChem CID 69039070) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
PubChem CID69039070
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C16H22O4/c1-3-19-15(17)10-8-13-6-5-7-14(12-13)9-11-16(18)20-4-2/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyRFUNVPSJPKFQKX-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 5-[3-(chloromethyl)phenyl]pentanoate
CID 129315336
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
CID 54051425
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate (CID 69039070) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate is CCOC(=O)CCc1cccc(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate?
The InChIKey is RFUNVPSJPKFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-19-15(17)10-8-13-6-5-7-14(12-13)9-11-16(18)20-4-2/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate is sourced from PubChem (CID 69039070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).