methyl 4-[4-(3-oxobutyl)phenoxy]butanoate

C15H20O4 — CID 43378030

IUPACmethyl 4-[4-(3-oxobutyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H20O4/c1-12(16)5-6-13-7-9-14(10-8-13)19-11-3-4-15(17)18-2/h7-10H,3-6,11H2,1-2H3
InChIKeyVSOSVTXOWQSYDL-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds8

About methyl 4-[4-(3-oxobutyl)phenoxy]butanoate

methyl 4-[4-(3-oxobutyl)phenoxy]butanoate (PubChem CID 43378030) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[4-(3-oxobutyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-oxobutyl)phenoxy]butanoate
PubChem CID43378030
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-[4-(3-oxobutyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C15H20O4/c1-12(16)5-6-13-7-9-14(10-8-13)19-11-3-4-15(17)18-2/h7-10H,3-6,11H2,1-2H3
InChIKeyVSOSVTXOWQSYDL-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-oxobutyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[4-(3-oxobutyl)phenoxy]butanoate (CID 43378030) is methyl 4-[4-(3-oxobutyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(3-oxobutyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(3-oxobutyl)phenoxy]butanoate is COC(=O)CCCOc1ccc(CCC(C)=O)cc1.
What is the InChIKey of methyl 4-[4-(3-oxobutyl)phenoxy]butanoate?
The InChIKey is VSOSVTXOWQSYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-12(16)5-6-13-7-9-14(10-8-13)19-11-3-4-15(17)18-2/h7-10H,3-6,11H2,1-2H3.
What are the key properties of methyl 4-[4-(3-oxobutyl)phenoxy]butanoate?
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate has a molecular weight of 264.32 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-oxobutyl)phenoxy]butanoate is sourced from PubChem (CID 43378030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).