2,2-dimethylpropanal

C5H10O — CID 12417

IUPAC2,2-dimethylpropanal
SMILESCC(C)(C)C=O
InChIInChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
InChIKeyFJJYHTVHBVXEEQ-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.23
Rot. Bonds

About 2,2-dimethylpropanal

2,2-dimethylpropanal (PubChem CID 12417) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is 2,2-dimethylpropanal.

Molecular Properties

Compound Name2,2-dimethylpropanal
PubChem CID12417
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Name2,2-dimethylpropanal
SMILESCC(C)(C)C=O
InChIInChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
InChIKeyFJJYHTVHBVXEEQ-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 51.23
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 2,2-dimethylpropanal?
The IUPAC name of 2,2-dimethylpropanal (CID 12417) is 2,2-dimethylpropanal.
What is the SMILES notation for 2,2-dimethylpropanal?
The canonical SMILES for 2,2-dimethylpropanal is CC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylpropanal?
The InChIKey is FJJYHTVHBVXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3.
What are the key properties of 2,2-dimethylpropanal?
2,2-dimethylpropanal has a molecular weight of 86.13 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal is sourced from PubChem (CID 12417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).