cyclohexa-1,4-diene-1-carbaldehyde

C7H8O — CID 12502502

IUPACcyclohexa-1,4-diene-1-carbaldehyde
SMILESO=CC1=CCC=CC1
InChIInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,5-6H,3-4H2
InChIKeyTVNCGUMKOPEJPX-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.46
Rot. Bonds1

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

cyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 12502502) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is cyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Namecyclohexa-1,4-diene-1-carbaldehyde
PubChem CID12502502
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namecyclohexa-1,4-diene-1-carbaldehyde
SMILESO=CC1=CCC=CC1
InChIInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,5-6H,3-4H2
InChIKeyTVNCGUMKOPEJPX-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
2-Methyl-2-pentenal
CID 12177
2-Ethyl-2-heptenal
CID 6435838
2-Butenal, 2-ethyl-
CID 5362897
2-Ethyl-3-propylacrolein, (Z)-
CID 10997035
2-Ethylhex-2-Enal
CID 12582
2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
CID 11819211
2,6-Heptadienal, 2,4-dimethyl-, (2E)-
CID 5370098
2-Methyl-2-pentenal, (2Z)-
CID 12376292
(Z)-2-ethylhept-2-enal
CID 21947120
2-Ethylhept-2-enal
CID 61449

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of cyclohexa-1,4-diene-1-carbaldehyde (CID 12502502) is cyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for cyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for cyclohexa-1,4-diene-1-carbaldehyde is O=CC1=CCC=CC1.
What is the InChIKey of cyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is TVNCGUMKOPEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,5-6H,3-4H2.
What are the key properties of cyclohexa-1,4-diene-1-carbaldehyde?
cyclohexa-1,4-diene-1-carbaldehyde has a molecular weight of 108.14 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 12502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).