2-phenylethyl 4-methoxybutanoate

C13H18O3 — CID 78885647

IUPAC2-phenylethyl 4-methoxybutanoate
SMILESCOCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O3/c1-15-10-5-8-13(14)16-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOGJMMLWPOQVFNX-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.20
Rot. Bonds7

About 2-phenylethyl 4-methoxybutanoate

2-phenylethyl 4-methoxybutanoate (PubChem CID 78885647) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-phenylethyl 4-methoxybutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-methoxybutanoate
PubChem CID78885647
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-phenylethyl 4-methoxybutanoate
SMILESCOCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C13H18O3/c1-15-10-5-8-13(14)16-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOGJMMLWPOQVFNX-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 4-methoxybutanoate 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

2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
2-phenylethyl 3-(methylamino)propanoate
CID 114998421
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methoxybutanoate?
The IUPAC name of 2-phenylethyl 4-methoxybutanoate (CID 78885647) is 2-phenylethyl 4-methoxybutanoate.
What is the SMILES notation for 2-phenylethyl 4-methoxybutanoate?
The canonical SMILES for 2-phenylethyl 4-methoxybutanoate is COCCCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methoxybutanoate?
The InChIKey is OGJMMLWPOQVFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-10-5-8-13(14)16-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 2-phenylethyl 4-methoxybutanoate?
2-phenylethyl 4-methoxybutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methoxybutanoate is sourced from PubChem (CID 78885647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).