4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid

C12H12O3 — CID 141309769

IUPAC4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid
SMILESC/C=C/C=C/c1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H12O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h2-8,13H,1H3,(H,14,15)/b3-2+,5-4+
InChIKeyKLGLBCJLSNIHHT-MQQKCMAXSA-N
MW204.22 g/mol
LogP2.68
Rot. Bonds3

About 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid

4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid (PubChem CID 141309769) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid
PubChem CID141309769
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid
SMILESC/C=C/C=C/c1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H12O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h2-8,13H,1H3,(H,14,15)/b3-2+,5-4+
InChIKeyKLGLBCJLSNIHHT-MQQKCMAXSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
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5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 1347
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-penta-1,3-dienylphenol
CID 141162259
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
4-methyl-3-prop-1-enylphenol
CID 59722537
CID 54715072
CID 54715072
2-acetamido-4-hydroxybenzoic acid
CID 18452830
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid?
The IUPAC name of 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid (CID 141309769) is 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid is C/C=C/C=C/c1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid?
The InChIKey is KLGLBCJLSNIHHT-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-3-4-5-9-8-10(13)6-7-11(9)12(14)15/h2-8,13H,1H3,(H,14,15)/b3-2+,5-4+.
What are the key properties of 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid?
4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 141309769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).