ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate

C12H14O5 — CID 163297942

IUPACethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OCO)cc1
InChIInChI=1S/C12H14O5/c1-2-16-12(15)7-11(14)9-3-5-10(6-4-9)17-8-13/h3-6,13H,2,7-8H2,1H3
InChIKeyJARHHUCAALYTHW-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.15
Rot. Bonds6

About ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate

ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate (PubChem CID 163297942) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
PubChem CID163297942
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(OCO)cc1
InChIInChI=1S/C12H14O5/c1-2-16-12(15)7-11(14)9-3-5-10(6-4-9)17-8-13/h3-6,13H,2,7-8H2,1H3
InChIKeyJARHHUCAALYTHW-UHFFFAOYSA-N
XLogP1.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
CID 6332799
CID 6332799
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate (CID 163297942) is ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(OCO)cc1.
What is the InChIKey of ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate?
The InChIKey is JARHHUCAALYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-16-12(15)7-11(14)9-3-5-10(6-4-9)17-8-13/h3-6,13H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate?
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate has a molecular weight of 238.24 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 163297942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).