ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate

C16H17NO2 — CID 158825253

IUPACethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate
SMILES[C-]#[N+]c1ccc(/C=C(C)/C=C(\C)C(=O)OCC)cc1
InChIInChI=1S/C16H17NO2/c1-5-19-16(18)13(3)10-12(2)11-14-6-8-15(17-4)9-7-14/h6-11H,5H2,1-3H3/b12-11+,13-10+
InChIKeyAEUWMEHZRGIYFZ-JASOSIDASA-N
MW255.32 g/mol
LogP4.15
Rot. Bonds4

About ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate

ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate (PubChem CID 158825253) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate
PubChem CID158825253
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Nameethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate
SMILES[C-]#[N+]c1ccc(/C=C(C)/C=C(\C)C(=O)OCC)cc1
InChIInChI=1S/C16H17NO2/c1-5-19-16(18)13(3)10-12(2)11-14-6-8-15(17-4)9-7-14/h6-11H,5H2,1-3H3/b12-11+,13-10+
InChIKeyAEUWMEHZRGIYFZ-JASOSIDASA-N
XLogP4.15
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate 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 ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate (CID 158825253) is ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate is [C-]#[N+]c1ccc(/C=C(C)/C=C(\C)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is AEUWMEHZRGIYFZ-JASOSIDASA-N. The full InChI is InChI=1S/C16H17NO2/c1-5-19-16(18)13(3)10-12(2)11-14-6-8-15(17-4)9-7-14/h6-11H,5H2,1-3H3/b12-11+,13-10+.
What are the key properties of ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 255.32 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(4-isocyanophenyl)-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 158825253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).