methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate

C17H20O4 — CID 6441226

IUPACmethyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C/C=C/c1cccc(OC)c1
InChIInChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)7-5-8-14-9-6-10-15(11-14)20-3/h5-12H,1-4H3/b8-5+,13-7-,16-12+
InChIKeyMTTZSOSUZLNSSO-PLJMREBYSA-N
MW288.34 g/mol
LogP3.36
Rot. Bonds6

About methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate

methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate (PubChem CID 6441226) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
PubChem CID6441226
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C/C=C/c1cccc(OC)c1
InChIInChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)7-5-8-14-9-6-10-15(11-14)20-3/h5-12H,1-4H3/b8-5+,13-7-,16-12+
InChIKeyMTTZSOSUZLNSSO-PLJMREBYSA-N
XLogP3.36
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 ≤ 53.36
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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Related Compounds

methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
methyl 2-[(3-methoxyphenyl)methylidene]-3-oxobutanoate
CID 54100081
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
CID 139785088
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate (CID 6441226) is methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C/C=C/c1cccc(OC)c1.
What is the InChIKey of methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The InChIKey is MTTZSOSUZLNSSO-PLJMREBYSA-N. The full InChI is InChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)7-5-8-14-9-6-10-15(11-14)20-3/h5-12H,1-4H3/b8-5+,13-7-,16-12+.
What are the key properties of methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate?
methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate has a molecular weight of 288.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 6441226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).