cyclohepta-1,3,5-triene-1-carbaldehyde

C8H8O — CID 11051631

IUPACcyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=CC=CC1
InChIInChI=1S/C8H8O/c9-7-8-5-3-1-2-4-6-8/h1-5,7H,6H2
InChIKeyNCPTVZJYPXMSFL-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.63
Rot. Bonds1

About cyclohepta-1,3,5-triene-1-carbaldehyde

cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 11051631) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID11051631
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Namecyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=CC=CC1
InChIInChI=1S/C8H8O/c9-7-8-5-3-1-2-4-6-8/h1-5,7H,6H2
InChIKeyNCPTVZJYPXMSFL-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of cyclohepta-1,3,5-triene-1-carbaldehyde (CID 11051631) is cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for cyclohepta-1,3,5-triene-1-carbaldehyde is O=CC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is NCPTVZJYPXMSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c9-7-8-5-3-1-2-4-6-8/h1-5,7H,6H2.
What are the key properties of cyclohepta-1,3,5-triene-1-carbaldehyde?
cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 120.15 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 11051631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).