5-methylcyclohexa-1,3-diene-1-carbaldehyde

C8H10O — CID 71400816

IUPAC5-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C=CC=C(C=O)C1
InChIInChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-4,6-7H,5H2,1H3
InChIKeyZQHFTGFCMBXQOX-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.71
Rot. Bonds1

About 5-methylcyclohexa-1,3-diene-1-carbaldehyde

5-methylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 71400816) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 5-methylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-methylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID71400816
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name5-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C=CC=C(C=O)C1
InChIInChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-4,6-7H,5H2,1H3
InChIKeyZQHFTGFCMBXQOX-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.71
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 5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-methylcyclohexa-1,3-diene-1-carbaldehyde (CID 71400816) is 5-methylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-methylcyclohexa-1,3-diene-1-carbaldehyde is CC1C=CC=C(C=O)C1.
What is the InChIKey of 5-methylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZQHFTGFCMBXQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-4,6-7H,5H2,1H3.
What are the key properties of 5-methylcyclohexa-1,3-diene-1-carbaldehyde?
5-methylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 122.17 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 71400816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).