2,2-dimethylbut-3-enal

C6H10O — CID 11094545

IUPAC2,2-dimethylbut-3-enal
SMILESC=CC(C)(C)C=O
InChIInChI=1S/C6H10O/c1-4-6(2,3)5-7/h4-5H,1H2,2-3H3
InChIKeyMWJDECFURLKSSP-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.40
Rot. Bonds2

About 2,2-dimethylbut-3-enal

2,2-dimethylbut-3-enal (PubChem CID 11094545) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 2,2-dimethylbut-3-enal.

Molecular Properties

Compound Name2,2-dimethylbut-3-enal
PubChem CID11094545
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name2,2-dimethylbut-3-enal
SMILESC=CC(C)(C)C=O
InChIInChI=1S/C6H10O/c1-4-6(2,3)5-7/h4-5H,1H2,2-3H3
InChIKeyMWJDECFURLKSSP-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.40
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'}

Analyze 2,2-dimethylbut-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbut-3-enal?
The IUPAC name of 2,2-dimethylbut-3-enal (CID 11094545) is 2,2-dimethylbut-3-enal.
What is the SMILES notation for 2,2-dimethylbut-3-enal?
The canonical SMILES for 2,2-dimethylbut-3-enal is C=CC(C)(C)C=O.
What is the InChIKey of 2,2-dimethylbut-3-enal?
The InChIKey is MWJDECFURLKSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-4-6(2,3)5-7/h4-5H,1H2,2-3H3.
What are the key properties of 2,2-dimethylbut-3-enal?
2,2-dimethylbut-3-enal has a molecular weight of 98.14 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbut-3-enal is sourced from PubChem (CID 11094545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).