(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

C9H8O3 — CID 139242667

IUPAC(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\O)C=C1
InChIInChI=1S/C9H8O3/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6,10H,(H,11,12)/b7-6+
InChIKeyTUKGWIIKKQZLRB-VOTSOKGWSA-N
MW164.16 g/mol
LogP1.57
Rot. Bonds1

About (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242667) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242667
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\O)C=C1
InChIInChI=1S/C9H8O3/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6,10H,(H,11,12)/b7-6+
InChIKeyTUKGWIIKKQZLRB-VOTSOKGWSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242667) is (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is O=C(O)C1=CC=C/C(=C\O)C=C1.
What is the InChIKey of (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is TUKGWIIKKQZLRB-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8O3/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6,10H,(H,11,12)/b7-6+.
What are the key properties of (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 164.16 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(hydroxymethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).