(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid

C12H12O4 — CID 14053117

IUPAC(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCOc1cc(/C=C/C=C/C(=O)O)ccc1O
InChIInChI=1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+
InChIKeyPZTHQMWVDHEWPY-ZUVMSYQZSA-N
MW220.22 g/mol
LogP2.05
Rot. Bonds4

About (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid

(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid (PubChem CID 14053117) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
PubChem CID14053117
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCOc1cc(/C=C/C=C/C(=O)O)ccc1O
InChIInChI=1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+
InChIKeyPZTHQMWVDHEWPY-ZUVMSYQZSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
CID 175111397
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid (CID 14053117) is (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid is COc1cc(/C=C/C=C/C(=O)O)ccc1O.
What is the InChIKey of (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The InChIKey is PZTHQMWVDHEWPY-ZUVMSYQZSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+.
What are the key properties of (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 14053117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).