cyclohepta-2,4,6-triene-1-carboxylic acid

C8H8O2 — CID 10844436

IUPACcyclohepta-2,4,6-triene-1-carboxylic acid
SMILESO=[13C](O)C1C=CC=CC=C1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10)/i8+1
InChIKeyMMJMJYGSJNZKBB-VJJZLTLGSA-N
MW137.14 g/mol
LogP1.37
Rot. Bonds1

About cyclohepta-2,4,6-triene-1-carboxylic acid

cyclohepta-2,4,6-triene-1-carboxylic acid (PubChem CID 10844436) has the molecular formula C8H8O2 and a molecular weight of 137.14 g/mol. Its IUPAC name is cyclohepta-2,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Namecyclohepta-2,4,6-triene-1-carboxylic acid
PubChem CID10844436
Molecular FormulaC8H8O2
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Namecyclohepta-2,4,6-triene-1-carboxylic acid
SMILESO=[13C](O)C1C=CC=CC=C1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10)/i8+1
InChIKeyMMJMJYGSJNZKBB-VJJZLTLGSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-2,4,6-triene-1-carboxylic acid?
The IUPAC name of cyclohepta-2,4,6-triene-1-carboxylic acid (CID 10844436) is cyclohepta-2,4,6-triene-1-carboxylic acid.
What is the SMILES notation for cyclohepta-2,4,6-triene-1-carboxylic acid?
The canonical SMILES for cyclohepta-2,4,6-triene-1-carboxylic acid is O=[13C](O)C1C=CC=CC=C1.
What is the InChIKey of cyclohepta-2,4,6-triene-1-carboxylic acid?
The InChIKey is MMJMJYGSJNZKBB-VJJZLTLGSA-N. The full InChI is InChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10)/i8+1.
What are the key properties of cyclohepta-2,4,6-triene-1-carboxylic acid?
cyclohepta-2,4,6-triene-1-carboxylic acid has a molecular weight of 137.14 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-2,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 10844436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).