ethyl 3-oxo-3-(4-propoxyphenyl)propanoate

C14H18O4 — CID 10682113

IUPACethyl 3-oxo-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C14H18O4/c1-3-9-18-12-7-5-11(6-8-12)13(15)10-14(16)17-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCAPHAWCDQKHCAY-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.61
Rot. Bonds7

About ethyl 3-oxo-3-(4-propoxyphenyl)propanoate

ethyl 3-oxo-3-(4-propoxyphenyl)propanoate (PubChem CID 10682113) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-oxo-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(4-propoxyphenyl)propanoate
PubChem CID10682113
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-oxo-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C14H18O4/c1-3-9-18-12-7-5-11(6-8-12)13(15)10-14(16)17-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCAPHAWCDQKHCAY-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.61
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

ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(4-propoxyphenyl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(4-propoxyphenyl)propanoate (CID 10682113) is ethyl 3-oxo-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(4-propoxyphenyl)propanoate is CCCOc1ccc(C(=O)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-oxo-3-(4-propoxyphenyl)propanoate?
The InChIKey is CAPHAWCDQKHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-9-18-12-7-5-11(6-8-12)13(15)10-14(16)17-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-(4-propoxyphenyl)propanoate?
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate has a molecular weight of 250.29 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 10682113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).