ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate

C14H18O5 — CID 175964150

IUPACethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc(OCOC)c1
InChIInChI=1S/C14H18O5/c1-3-18-14(16)8-7-13(15)11-5-4-6-12(9-11)19-10-17-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyBDGFUHPHHLLFIA-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.20
Rot. Bonds8

About ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate

ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate (PubChem CID 175964150) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
PubChem CID175964150
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cccc(OCOC)c1
InChIInChI=1S/C14H18O5/c1-3-18-14(16)8-7-13(15)11-5-4-6-12(9-11)19-10-17-2/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyBDGFUHPHHLLFIA-UHFFFAOYSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[3-(methoxymethoxy)phenyl]ethanone
CID 140768864
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
ethyl 5-(3-acetylphenoxy)-4-oxopentanoate
CID 103484965
[2-(3-methoxyphenyl)-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 4271424
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate (CID 175964150) is ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cccc(OCOC)c1.
What is the InChIKey of ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate?
The InChIKey is BDGFUHPHHLLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-14(16)8-7-13(15)11-5-4-6-12(9-11)19-10-17-2/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate?
ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate has a molecular weight of 266.29 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxymethoxy)phenyl]-4-oxobutanoate is sourced from PubChem (CID 175964150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).