ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate

C17H22O4 — CID 53381870

IUPACethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate
SMILESC/C=C(\COc1ccc(CCC(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-4-15(17(19)20-5-2)12-21-16-10-8-14(9-11-16)7-6-13(3)18/h4,8-11H,5-7,12H2,1-3H3/b15-4+
InChIKeyYLBSWGRBFLYEMG-SYZQJQIISA-N
MW290.36 g/mol
LogP3.10
Rot. Bonds8

About ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate

ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate (PubChem CID 53381870) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate
PubChem CID53381870
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate
SMILESC/C=C(\COc1ccc(CCC(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-4-15(17(19)20-5-2)12-21-16-10-8-14(9-11-16)7-6-13(3)18/h4,8-11H,5-7,12H2,1-3H3/b15-4+
InChIKeyYLBSWGRBFLYEMG-SYZQJQIISA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
1-[4-(3-oxobutyl)phenoxy]pentan-2-one
CID 62042090
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
N-ethyl-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 24701129
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
1-[4-(4-aminobutyl)phenoxy]propan-2-one
CID 59750591

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate (CID 53381870) is ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate is C/C=C(\COc1ccc(CCC(C)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate?
The InChIKey is YLBSWGRBFLYEMG-SYZQJQIISA-N. The full InChI is InChI=1S/C17H22O4/c1-4-15(17(19)20-5-2)12-21-16-10-8-14(9-11-16)7-6-13(3)18/h4,8-11H,5-7,12H2,1-3H3/b15-4+.
What are the key properties of ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate?
ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[4-(3-oxobutyl)phenoxy]methyl]but-2-enoate is sourced from PubChem (CID 53381870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).