ethyl 4-phenylhepta-2,3,6-trienoate

C15H16O2 — CID 11847387

IUPACethyl 4-phenylhepta-2,3,6-trienoate
SMILESC=CCC(=C=CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16O2/c1-3-8-13(11-12-15(16)17-4-2)14-9-6-5-7-10-14/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyIEKNHYYUDTWUGV-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-phenylhepta-2,3,6-trienoate

ethyl 4-phenylhepta-2,3,6-trienoate (PubChem CID 11847387) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-phenylhepta-2,3,6-trienoate.

Molecular Properties

Compound Nameethyl 4-phenylhepta-2,3,6-trienoate
PubChem CID11847387
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Nameethyl 4-phenylhepta-2,3,6-trienoate
SMILESC=CCC(=C=CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16O2/c1-3-8-13(11-12-15(16)17-4-2)14-9-6-5-7-10-14/h3,5-7,9-10,12H,1,4,8H2,2H3
InChIKeyIEKNHYYUDTWUGV-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-phenylhepta-2,3,6-trienoate 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

ethyl 5,5-diphenylpenta-2,3,4-trienoate
CID 25260452
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
ethyl (E)-but-2-enoate;styrene
CID 174773304
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
CID 102192904
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl 6-phenylhexa-2,3,5-trienoate
CID 54037447
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
ethyl 6-phenylhexa-2,3-dienoate
CID 122224690
2-phenylprop-1-enyl but-3-enoate
CID 174681900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylhepta-2,3,6-trienoate?
The IUPAC name of ethyl 4-phenylhepta-2,3,6-trienoate (CID 11847387) is ethyl 4-phenylhepta-2,3,6-trienoate.
What is the SMILES notation for ethyl 4-phenylhepta-2,3,6-trienoate?
The canonical SMILES for ethyl 4-phenylhepta-2,3,6-trienoate is C=CCC(=C=CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-phenylhepta-2,3,6-trienoate?
The InChIKey is IEKNHYYUDTWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-3-8-13(11-12-15(16)17-4-2)14-9-6-5-7-10-14/h3,5-7,9-10,12H,1,4,8H2,2H3.
What are the key properties of ethyl 4-phenylhepta-2,3,6-trienoate?
ethyl 4-phenylhepta-2,3,6-trienoate has a molecular weight of 228.29 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylhepta-2,3,6-trienoate is sourced from PubChem (CID 11847387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).