methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate

C13H14O4 — CID 139785088

IUPACmethyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1cccc(O)c1)OC
InChIInChI=1S/C13H14O4/c1-16-12(13(15)17-2)8-4-6-10-5-3-7-11(14)9-10/h3-9,14H,1-2H3/b6-4+,12-8+
InChIKeyCINWHTHMJWZFME-RZYXTZOYSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds4

About methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate

methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate (PubChem CID 139785088) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
PubChem CID139785088
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\c1cccc(O)c1)OC
InChIInChI=1S/C13H14O4/c1-16-12(13(15)17-2)8-4-6-10-5-3-7-11(14)9-10/h3-9,14H,1-2H3/b6-4+,12-8+
InChIKeyCINWHTHMJWZFME-RZYXTZOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
CID 54003610
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
methyl 3-(3-hydroxyphenyl)-2-(methoxyamino)prop-2-enoate
CID 57111234
3-(2-methoxyethenyl)phenol
CID 175460679
methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6441226
(1E,4E,6E)-7-(3-hydroxyphenyl)-1-(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 90682173
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
methyl 2-(3-hydroxyphenyl)-2-oxoacetate
CID 19099743
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate (CID 139785088) is methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate is COC(=O)/C(=C\C=C\c1cccc(O)c1)OC.
What is the InChIKey of methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate?
The InChIKey is CINWHTHMJWZFME-RZYXTZOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12(13(15)17-2)8-4-6-10-5-3-7-11(14)9-10/h3-9,14H,1-2H3/b6-4+,12-8+.
What are the key properties of methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate?
methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate has a molecular weight of 234.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate is sourced from PubChem (CID 139785088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).