cyclohexa-2,4-diene-1-carbaldehyde

C7H8O — CID 12679825

IUPACcyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1
InChIInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-4,6-7H,5H2
InChIKeyJQFCBOMHTAYQJM-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.32
Rot. Bonds1

About cyclohexa-2,4-diene-1-carbaldehyde

cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 12679825) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1-carbaldehyde
PubChem CID12679825
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namecyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1
InChIInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-4,6-7H,5H2
InChIKeyJQFCBOMHTAYQJM-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.32
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

(4E)-hepta-4,6-dienal
CID 5283322
Cyclopent-3-ene-1-carbaldehyde
CID 5314123
Hepta-4,6-dienal
CID 71402896
3-Formylcyclobutene
CID 13815417
1-Methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde
CID 10773014
(4E)-3,3-dimethylhepta-4,6-dienal
CID 11116136
trans-2-Methyl-4-hexenal
CID 10953457
Dihydro-phenylacetaldehyde
CID 11357472
(Z,3S)-3,7-dimethyloct-4-enal
CID 11446463
Cyclohepta-2,4,6-trienylacetaldehyde
CID 12474168
trans-3-Methyl-4-hexenal
CID 14761862
3,4-Dihydrophenylacetaldehyde
CID 18362480

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of cyclohexa-2,4-diene-1-carbaldehyde (CID 12679825) is cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for cyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JQFCBOMHTAYQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-4,6-7H,5H2.
What are the key properties of cyclohexa-2,4-diene-1-carbaldehyde?
cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 108.14 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 12679825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).