6-methylidenecyclohexa-1,3-diene-1-carbaldehyde

C8H8O — CID 22726424

IUPAC6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C1CC=CC=C1C=O
InChIInChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-3,5-6H,1,4H2
InChIKeyQIRUZRGASIZCEY-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.63
Rot. Bonds1

About 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde

6-methylidenecyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 22726424) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
PubChem CID22726424
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C1CC=CC=C1C=O
InChIInChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-3,5-6H,1,4H2
InChIKeyQIRUZRGASIZCEY-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 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde (CID 22726424) is 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde is C=C1CC=CC=C1C=O.
What is the InChIKey of 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is QIRUZRGASIZCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-3,5-6H,1,4H2.
What are the key properties of 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde?
6-methylidenecyclohexa-1,3-diene-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 6-methylidenecyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 22726424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).