methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate

C19H26O5 — CID 122582493

IUPACmethyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CCOCCOC2CCCCO2)cc1
InChIInChI=1S/C19H26O5/c1-21-19(20)17-10-8-16(9-11-17)6-2-4-12-22-14-15-24-18-7-3-5-13-23-18/h2,6,8-11,18H,3-5,7,12-15H2,1H3/b6-2+
InChIKeyYLPBOXXEPYXENB-QHHAFSJGSA-N
MW334.41 g/mol
LogP3.44
Rot. Bonds9

About methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate

methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate (PubChem CID 122582493) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
PubChem CID122582493
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namemethyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CCOCCOC2CCCCO2)cc1
InChIInChI=1S/C19H26O5/c1-21-19(20)17-10-8-16(9-11-17)6-2-4-12-22-14-15-24-18-7-3-5-13-23-18/h2,6,8-11,18H,3-5,7,12-15H2,1H3/b6-2+
InChIKeyYLPBOXXEPYXENB-QHHAFSJGSA-N
XLogP3.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
(E)-5-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pent-2-enoic acid
CID 139578710
1-[4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]phenyl]ethanone
CID 11817824
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate (CID 122582493) is methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate is COC(=O)c1ccc(/C=C/CCOCCOC2CCCCO2)cc1.
What is the InChIKey of methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate?
The InChIKey is YLPBOXXEPYXENB-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H26O5/c1-21-19(20)17-10-8-16(9-11-17)6-2-4-12-22-14-15-24-18-7-3-5-13-23-18/h2,6,8-11,18H,3-5,7,12-15H2,1H3/b6-2+.
What are the key properties of methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate?
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate has a molecular weight of 334.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate is sourced from PubChem (CID 122582493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).