3,3-dimethylcyclobutane-1-carbaldehyde

C7H12O — CID 54227233

IUPAC3,3-dimethylcyclobutane-1-carbaldehyde
SMILESCC1(C)CC(C=O)C1
InChIInChI=1S/C7H12O/c1-7(2)3-6(4-7)5-8/h5-6H,3-4H2,1-2H3
InChIKeyHIPQXNTZSDKPRC-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.62
Rot. Bonds1

About 3,3-dimethylcyclobutane-1-carbaldehyde

3,3-dimethylcyclobutane-1-carbaldehyde (PubChem CID 54227233) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3,3-dimethylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethylcyclobutane-1-carbaldehyde
PubChem CID54227233
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3,3-dimethylcyclobutane-1-carbaldehyde
SMILESCC1(C)CC(C=O)C1
InChIInChI=1S/C7H12O/c1-7(2)3-6(4-7)5-8/h5-6H,3-4H2,1-2H3
InChIKeyHIPQXNTZSDKPRC-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.62
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 3,3-dimethylcyclobutane-1-carbaldehyde?
The IUPAC name of 3,3-dimethylcyclobutane-1-carbaldehyde (CID 54227233) is 3,3-dimethylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethylcyclobutane-1-carbaldehyde?
The canonical SMILES for 3,3-dimethylcyclobutane-1-carbaldehyde is CC1(C)CC(C=O)C1.
What is the InChIKey of 3,3-dimethylcyclobutane-1-carbaldehyde?
The InChIKey is HIPQXNTZSDKPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-7(2)3-6(4-7)5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-dimethylcyclobutane-1-carbaldehyde?
3,3-dimethylcyclobutane-1-carbaldehyde has a molecular weight of 112.17 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 54227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).