cyclohepta-1,3,4,6-tetraene-1-carbaldehyde

C8H6O — CID 123878232

IUPACcyclohepta-1,3,4,6-tetraene-1-carbaldehyde
SMILESO=CC1=CC=C=CC=C1
InChIInChI=1S/C8H6O/c9-7-8-5-3-1-2-4-6-8/h1,3-7H
InChIKeyXDJMLFGSYRJWBY-UHFFFAOYSA-N
MW118.13 g/mol
LogP1.39
Rot. Bonds1

About cyclohepta-1,3,4,6-tetraene-1-carbaldehyde

cyclohepta-1,3,4,6-tetraene-1-carbaldehyde (PubChem CID 123878232) has the molecular formula C8H6O and a molecular weight of 118.13 g/mol. Its IUPAC name is cyclohepta-1,3,4,6-tetraene-1-carbaldehyde.

Molecular Properties

Compound Namecyclohepta-1,3,4,6-tetraene-1-carbaldehyde
PubChem CID123878232
Molecular FormulaC8H6O
Molecular Weight118.13 g/mol
Exact Mass118.04
IUPAC Namecyclohepta-1,3,4,6-tetraene-1-carbaldehyde
SMILESO=CC1=CC=C=CC=C1
InChIInChI=1S/C8H6O/c9-7-8-5-3-1-2-4-6-8/h1,3-7H
InChIKeyXDJMLFGSYRJWBY-UHFFFAOYSA-N
XLogP1.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-iodocyclohepta-1,2,4,6-tetraene
CID 71417330
N-ethyl-N-methylcyclohepta-1,3,4,6-tetraen-1-amine
CID 143094072
cyclohepta-1,3,4,6-tetraene-1-carboxylic acid
CID 176522235
1-azacyclohepta-2,4,5,7-tetraene-2-carbaldehyde
CID 142155779
ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
CID 142426250
1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-1-ol
CID 123414082
1λ3-iodacyclohexa-1,3,5-triene-4-carbaldehyde
CID 142719802
1-methylcycloocta-1,2,4,5,7-pentaene
CID 123730588
1,1\'-Ferrocenedicarboxaldehyde
CID 11770601
5-hepta-3,5-dien-3-ylcyclohepta-1,2,4,6-tetraene
CID 123697473
[4-(cyclohepta-1,3,4,6-tetraen-1-ylmethyl)phenyl] acetate;ethane
CID 145027627
9H-benzo[7]annulene-7-carbaldehyde
CID 143210537

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The IUPAC name of cyclohepta-1,3,4,6-tetraene-1-carbaldehyde (CID 123878232) is cyclohepta-1,3,4,6-tetraene-1-carbaldehyde.
What is the SMILES notation for cyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The canonical SMILES for cyclohepta-1,3,4,6-tetraene-1-carbaldehyde is O=CC1=CC=C=CC=C1.
What is the InChIKey of cyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
The InChIKey is XDJMLFGSYRJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c9-7-8-5-3-1-2-4-6-8/h1,3-7H.
What are the key properties of cyclohepta-1,3,4,6-tetraene-1-carbaldehyde?
cyclohepta-1,3,4,6-tetraene-1-carbaldehyde has a molecular weight of 118.13 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,4,6-tetraene-1-carbaldehyde is sourced from PubChem (CID 123878232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).