methyl (E)-8-phenyloct-4-enoate

C15H20O2 — CID 167272629

IUPACmethyl (E)-8-phenyloct-4-enoate
SMILESCOC(=O)CC/C=C/CCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-17-15(16)13-9-4-2-3-6-10-14-11-7-5-8-12-14/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+
InChIKeyDEZMUXNVJARUPR-DUXPYHPUSA-N
MW232.32 g/mol
LogP3.52
Rot. Bonds7

About methyl (E)-8-phenyloct-4-enoate

methyl (E)-8-phenyloct-4-enoate (PubChem CID 167272629) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl (E)-8-phenyloct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-8-phenyloct-4-enoate
PubChem CID167272629
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl (E)-8-phenyloct-4-enoate
SMILESCOC(=O)CC/C=C/CCCc1ccccc1
InChIInChI=1S/C15H20O2/c1-17-15(16)13-9-4-2-3-6-10-14-11-7-5-8-12-14/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+
InChIKeyDEZMUXNVJARUPR-DUXPYHPUSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-8-phenyloct-4-enoate 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 8-phenyloct-5-enoate
CID 54063432
[(4Z)-8-methylnona-4,8-dienyl]benzene
CID 10775019
methyl 3-oxo-6-phenylhexanoate
CID 12701554
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528
dimethyl (E)-oct-4-enedioate
CID 15585051
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
N-(8-phenyloct-2-enyl)acetamide
CID 123336500
N-methyl-7-phenylhept-3-en-1-amine
CID 79592715
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-phenyloct-4-enoate?
The IUPAC name of methyl (E)-8-phenyloct-4-enoate (CID 167272629) is methyl (E)-8-phenyloct-4-enoate.
What is the SMILES notation for methyl (E)-8-phenyloct-4-enoate?
The canonical SMILES for methyl (E)-8-phenyloct-4-enoate is COC(=O)CC/C=C/CCCc1ccccc1.
What is the InChIKey of methyl (E)-8-phenyloct-4-enoate?
The InChIKey is DEZMUXNVJARUPR-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H20O2/c1-17-15(16)13-9-4-2-3-6-10-14-11-7-5-8-12-14/h2,4-5,7-8,11-12H,3,6,9-10,13H2,1H3/b4-2+.
What are the key properties of methyl (E)-8-phenyloct-4-enoate?
methyl (E)-8-phenyloct-4-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-phenyloct-4-enoate is sourced from PubChem (CID 167272629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).