cyclohepta-1,3,4,6-tetraene-1-carboxylic acid

C8H6O2 — CID 176522235

IUPACcyclohepta-1,3,4,6-tetraene-1-carboxylic acid
SMILESO=C(O)C1=CC=C=CC=C1
InChIInChI=1S/C8H6O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,(H,9,10)
InChIKeySMDWUSHXOFWPSB-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.28
Rot. Bonds1

About cyclohepta-1,3,4,6-tetraene-1-carboxylic acid

cyclohepta-1,3,4,6-tetraene-1-carboxylic acid (PubChem CID 176522235) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is cyclohepta-1,3,4,6-tetraene-1-carboxylic acid.

Molecular Properties

Compound Namecyclohepta-1,3,4,6-tetraene-1-carboxylic acid
PubChem CID176522235
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Namecyclohepta-1,3,4,6-tetraene-1-carboxylic acid
SMILESO=C(O)C1=CC=C=CC=C1
InChIInChI=1S/C8H6O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,(H,9,10)
InChIKeySMDWUSHXOFWPSB-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate
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cyclohepta-1,3,4,6-tetraene-1-carbaldehyde
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5-iodocyclohepta-1,2,4,6-tetraene
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CID 175994525
1H-azepine-3-carboxylic acid;hydroiodide
CID 139782631
1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-1-ol
CID 123414082
ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
CID 142426250
1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene
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3-cyclohepta-1,3,4,6-tetraen-1-yl-2-[(4-phenyl-1,3-oxazol-2-yl)imino]propanoic acid
CID 123945958
4-[3-(1-cyclohepta-1,3,4,6-tetraen-1-ylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]hexan-3-one
CID 143500448

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,4,6-tetraene-1-carboxylic acid?
The IUPAC name of cyclohepta-1,3,4,6-tetraene-1-carboxylic acid (CID 176522235) is cyclohepta-1,3,4,6-tetraene-1-carboxylic acid.
What is the SMILES notation for cyclohepta-1,3,4,6-tetraene-1-carboxylic acid?
The canonical SMILES for cyclohepta-1,3,4,6-tetraene-1-carboxylic acid is O=C(O)C1=CC=C=CC=C1.
What is the InChIKey of cyclohepta-1,3,4,6-tetraene-1-carboxylic acid?
The InChIKey is SMDWUSHXOFWPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3-6H,(H,9,10).
What are the key properties of cyclohepta-1,3,4,6-tetraene-1-carboxylic acid?
cyclohepta-1,3,4,6-tetraene-1-carboxylic acid has a molecular weight of 134.13 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,4,6-tetraene-1-carboxylic acid is sourced from PubChem (CID 176522235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).