methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate

C16H20O5 — CID 60562730

IUPACmethyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOCCCCOC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-19-11-3-4-12-21-15(17)10-7-13-5-8-14(9-6-13)16(18)20-2/h5-10H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyDMDIVSLSNPRVMN-JXMROGBWSA-N
MW292.33 g/mol
LogP2.46
Rot. Bonds8

About methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 60562730) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID60562730
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOCCCCOC(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-19-11-3-4-12-21-15(17)10-7-13-5-8-14(9-6-13)16(18)20-2/h5-10H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyDMDIVSLSNPRVMN-JXMROGBWSA-N
XLogP2.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-oxo-3-(2-propan-2-yloxyethoxy)prop-1-enyl]benzoate
CID 75851002
methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 76856623
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637121
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
methyl 4-[(E)-3-[2-[4-(dimethylsulfamoyl)phenoxy]ethoxy]-3-oxoprop-1-enyl]benzoate
CID 39601554
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate (CID 60562730) is methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate is COCCCCOC(=O)/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is DMDIVSLSNPRVMN-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20O5/c1-19-11-3-4-12-21-15(17)10-7-13-5-8-14(9-6-13)16(18)20-2/h5-10H,3-4,11-12H2,1-2H3/b10-7+.
What are the key properties of methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 292.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 60562730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).