methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate

C13H14O4 — CID 152502233

IUPACmethyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C13H14O4/c1-16-12-9-10(7-8-11(12)14)5-3-4-6-13(15)17-2/h3-9,14H,1-2H3/b5-3+,6-4+
InChIKeyYDSCTXAZGQCVIQ-GGWOSOGESA-N
MW234.25 g/mol
LogP2.14
Rot. Bonds4

About methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate

methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate (PubChem CID 152502233) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
PubChem CID152502233
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C13H14O4/c1-16-12-9-10(7-8-11(12)14)5-3-4-6-13(15)17-2/h3-9,14H,1-2H3/b5-3+,6-4+
InChIKeyYDSCTXAZGQCVIQ-GGWOSOGESA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
N-(4-acetamidobutyl)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 57154622
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(2E,4E)-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11617070

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate (CID 152502233) is methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate is COC(=O)/C=C/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate?
The InChIKey is YDSCTXAZGQCVIQ-GGWOSOGESA-N. The full InChI is InChI=1S/C13H14O4/c1-16-12-9-10(7-8-11(12)14)5-3-4-6-13(15)17-2/h3-9,14H,1-2H3/b5-3+,6-4+.
What are the key properties of methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate?
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate has a molecular weight of 234.25 g/mol, XLogP of 2.14, 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-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate is sourced from PubChem (CID 152502233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).