methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate

C16H22O5 — CID 143068523

IUPACmethyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCCCOC(=O)COc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C16H22O5/c1-3-4-11-20-16(18)12-21-14-8-5-13(6-9-14)7-10-15(17)19-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyPFKPILYYTADEDM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.51
Rot. Bonds9

About methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate

methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate (PubChem CID 143068523) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
PubChem CID143068523
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCCCOC(=O)COc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C16H22O5/c1-3-4-11-20-16(18)12-21-14-8-5-13(6-9-14)7-10-15(17)19-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyPFKPILYYTADEDM-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
CID 22949959
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
butyl 3-(4-chlorophenyl)propanoate
CID 24808099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate (CID 143068523) is methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate is CCCCOC(=O)COc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate?
The InChIKey is PFKPILYYTADEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-4-11-20-16(18)12-21-14-8-5-13(6-9-14)7-10-15(17)19-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3.
What are the key properties of methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate?
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate has a molecular weight of 294.35 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate is sourced from PubChem (CID 143068523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).