3,3,3-trichloro-2,2-dimethylpropanal

C5H7Cl3O — CID 13415237

IUPAC3,3,3-trichloro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
InChIKeyUVTHNPAYVIKDST-UHFFFAOYSA-N
MW189.47 g/mol
LogP2.58
Rot. Bonds1

About 3,3,3-trichloro-2,2-dimethylpropanal

3,3,3-trichloro-2,2-dimethylpropanal (PubChem CID 13415237) has the molecular formula C5H7Cl3O and a molecular weight of 189.47 g/mol. Its IUPAC name is 3,3,3-trichloro-2,2-dimethylpropanal.

Molecular Properties

Compound Name3,3,3-trichloro-2,2-dimethylpropanal
PubChem CID13415237
Molecular FormulaC5H7Cl3O
Molecular Weight189.47 g/mol
Exact Mass187.96
IUPAC Name3,3,3-trichloro-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
InChIKeyUVTHNPAYVIKDST-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-Dichlorobutanal
CID 11275051
3-Chloro-2-(chloromethyl)-2-methylpropanal
CID 19788375
3,3-Dichloro-2-methylpropanal
CID 19847181
2,3,3,3-Tetrachloro-2-methylpropanal
CID 19893108
3,3-Dichlorobutanal
CID 54322589
3,3-Dichloro-2,2-dimethylbutanal
CID 88705480

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloro-2,2-dimethylpropanal?
The IUPAC name of 3,3,3-trichloro-2,2-dimethylpropanal (CID 13415237) is 3,3,3-trichloro-2,2-dimethylpropanal.
What is the SMILES notation for 3,3,3-trichloro-2,2-dimethylpropanal?
The canonical SMILES for 3,3,3-trichloro-2,2-dimethylpropanal is CC(C)(C=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloro-2,2-dimethylpropanal?
The InChIKey is UVTHNPAYVIKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3.
What are the key properties of 3,3,3-trichloro-2,2-dimethylpropanal?
3,3,3-trichloro-2,2-dimethylpropanal has a molecular weight of 189.47 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloro-2,2-dimethylpropanal is sourced from PubChem (CID 13415237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).