methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate

C17H20O4 — CID 6510108

IUPACmethyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)6-5-7-14-8-10-15(20-3)11-9-14/h5-12H,1-4H3/b7-5+,13-6+,16-12+
InChIKeyVHMKGBYCXDBNFU-ZXCICTMFSA-N
MW288.34 g/mol
LogP3.36
Rot. Bonds6

About methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate

methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate (PubChem CID 6510108) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
PubChem CID6510108
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)6-5-7-14-8-10-15(20-3)11-9-14/h5-12H,1-4H3/b7-5+,13-6+,16-12+
InChIKeyVHMKGBYCXDBNFU-ZXCICTMFSA-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,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6441226
methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 19934941
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate
CID 101175930
[(1E,3E)-1,4-bis(4-methoxyphenyl)buta-1,3-dienyl] acetate
CID 100938634
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
methyl N-[(E)-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]carbamate
CID 90120952
(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
CID 173241139
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 10813685
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate (CID 6510108) is methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc(OC)cc1.
What is the InChIKey of methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate?
The InChIKey is VHMKGBYCXDBNFU-ZXCICTMFSA-N. The full InChI is InChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)6-5-7-14-8-10-15(20-3)11-9-14/h5-12H,1-4H3/b7-5+,13-6+,16-12+.
What are the key properties of methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate?
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-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,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 6510108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).