methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

C17H20O4 — CID 5275634

IUPACmethyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccccc1)OC
InChIInChI=1S/C17H20O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,15-12+,16-13+
InChIKeySTRDFSIYJVHPMO-CYXONCDGSA-N
MW288.34 g/mol
LogP3.32
Rot. Bonds6

About methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate

methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate (PubChem CID 5275634) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
PubChem CID5275634
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccccc1)OC
InChIInChI=1S/C17H20O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,15-12+,16-13+
InChIKeySTRDFSIYJVHPMO-CYXONCDGSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate (CID 5275634) is methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C(/C=C/c1ccccc1)OC.
What is the InChIKey of methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate?
The InChIKey is STRDFSIYJVHPMO-CYXONCDGSA-N. The full InChI is InChI=1S/C17H20O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-12H,1-4H3/b11-10+,15-12+,16-13+.
What are the key properties of methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate?
methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate has a molecular weight of 288.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate is sourced from PubChem (CID 5275634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).