2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol

C25H34O3 — CID 134193109

IUPAC2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol
SMILESC/C=C/COCCc1cc(-c2ccc(CCC)cc2CC)ccc1OCCO
InChIInChI=1S/C25H34O3/c1-4-7-15-27-16-13-23-19-22(10-12-25(23)28-17-14-26)24-11-9-20(8-5-2)18-21(24)6-3/h4,7,9-12,18-19,26H,5-6,8,13-17H2,1-3H3/b7-4+
InChIKeyJHXRITOLRQFFHL-QPJJXVBHSA-N
MW382.54 g/mol
LogP5.37
Rot. Bonds12

About 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol

2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol (PubChem CID 134193109) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol
PubChem CID134193109
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol
SMILESC/C=C/COCCc1cc(-c2ccc(CCC)cc2CC)ccc1OCCO
InChIInChI=1S/C25H34O3/c1-4-7-15-27-16-13-23-19-22(10-12-25(23)28-17-14-26)24-11-9-20(8-5-2)18-21(24)6-3/h4,7,9-12,18-19,26H,5-6,8,13-17H2,1-3H3/b7-4+
InChIKeyJHXRITOLRQFFHL-QPJJXVBHSA-N
XLogP5.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol?
The IUPAC name of 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol (CID 134193109) is 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol?
The canonical SMILES for 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol is C/C=C/COCCc1cc(-c2ccc(CCC)cc2CC)ccc1OCCO.
What is the InChIKey of 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol?
The InChIKey is JHXRITOLRQFFHL-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-7-15-27-16-13-23-19-22(10-12-25(23)28-17-14-26)24-11-9-20(8-5-2)18-21(24)6-3/h4,7,9-12,18-19,26H,5-6,8,13-17H2,1-3H3/b7-4+.
What are the key properties of 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol?
2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol has a molecular weight of 382.54 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(E)-but-2-enoxy]ethyl]-4-(2-ethyl-4-propylphenyl)phenoxy]ethanol is sourced from PubChem (CID 134193109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).