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

C8H8O2 — CID 13088499

IUPACcyclohepta-2,4,6-triene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC=C1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10)
InChIKeyMMJMJYGSJNZKBB-UHFFFAOYSA-N
MW136.15 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 13088499) has the molecular formula C8H8O2 and a molecular weight of 136.15 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 CID13088499
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Namecyclohepta-2,4,6-triene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC=C1
InChIInChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10)
InChIKeyMMJMJYGSJNZKBB-UHFFFAOYSA-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 ≤ 500136.15
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 13088499) 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=C(O)C1C=CC=CC=C1.
What is the InChIKey of cyclohepta-2,4,6-triene-1-carboxylic acid?
The InChIKey is MMJMJYGSJNZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c9-8(10)7-5-3-1-2-4-6-7/h1-7H,(H,9,10).
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 136.15 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 13088499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).