(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid

C12H12O3 — CID 118714900

IUPAC(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1ccccc1CO
InChIInChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)/b6-3+,8-4+
InChIKeyZARZVGZUTZDJCT-PHQNLGIASA-N
MW204.22 g/mol
LogP1.83
Rot. Bonds4

About (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid

(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 118714900) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
PubChem CID118714900
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C/c1ccccc1CO
InChIInChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)/b6-3+,8-4+
InChIKeyZARZVGZUTZDJCT-PHQNLGIASA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid (CID 118714900) is (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid is O=C(O)/C=C/C=C/c1ccccc1CO.
What is the InChIKey of (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is ZARZVGZUTZDJCT-PHQNLGIASA-N. The full InChI is InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)/b6-3+,8-4+.
What are the key properties of (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid?
(2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 118714900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).