(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid

C13H12O4 — CID 23051861

IUPAC(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
SMILESCOc1ccc(/C=C/C(O)C#CC(=O)O)cc1
InChIInChI=1S/C13H12O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8,11,14H,1H3,(H,15,16)/b5-2+
InChIKeyWNDYOWZNZIQKPG-GORDUTHDSA-N
MW232.23 g/mol
LogP1.16
Rot. Bonds3

About (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid

(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid (PubChem CID 23051861) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
PubChem CID23051861
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
SMILESCOc1ccc(/C=C/C(O)C#CC(=O)O)cc1
InChIInChI=1S/C13H12O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8,11,14H,1H3,(H,15,16)/b5-2+
InChIKeyWNDYOWZNZIQKPG-GORDUTHDSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate
CID 86743960
6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid
CID 54521185
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
CID 102199471
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid?
The IUPAC name of (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid (CID 23051861) is (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid.
What is the SMILES notation for (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid?
The canonical SMILES for (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid is COc1ccc(/C=C/C(O)C#CC(=O)O)cc1.
What is the InChIKey of (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid?
The InChIKey is WNDYOWZNZIQKPG-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12O4/c1-17-12-7-3-10(4-8-12)2-5-11(14)6-9-13(15)16/h2-5,7-8,11,14H,1H3,(H,15,16)/b5-2+.
What are the key properties of (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid?
(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid is sourced from PubChem (CID 23051861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).