3,3-dichloro-2-(2-chloroethyl)butanal

C6H9Cl3O — CID 119097993

IUPAC3,3-dichloro-2-(2-chloroethyl)butanal
SMILESCC(Cl)(Cl)C(C=O)CCCl
InChIInChI=1S/C6H9Cl3O/c1-6(8,9)5(4-10)2-3-7/h4-5H,2-3H2,1H3
InChIKeyTZMOKGLTJUQUQA-UHFFFAOYSA-N
MW203.50 g/mol
LogP2.62
Rot. Bonds4

About 3,3-dichloro-2-(2-chloroethyl)butanal

3,3-dichloro-2-(2-chloroethyl)butanal (PubChem CID 119097993) has the molecular formula C6H9Cl3O and a molecular weight of 203.50 g/mol. Its IUPAC name is 3,3-dichloro-2-(2-chloroethyl)butanal.

Molecular Properties

Compound Name3,3-dichloro-2-(2-chloroethyl)butanal
PubChem CID119097993
Molecular FormulaC6H9Cl3O
Molecular Weight203.50 g/mol
Exact Mass201.97
IUPAC Name3,3-dichloro-2-(2-chloroethyl)butanal
SMILESCC(Cl)(Cl)C(C=O)CCCl
InChIInChI=1S/C6H9Cl3O/c1-6(8,9)5(4-10)2-3-7/h4-5H,2-3H2,1H3
InChIKeyTZMOKGLTJUQUQA-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 52.62
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

1,1,4-trichloro-3-(2-chloroethyl)-4-methylpent-1-ene
CID 57189473
2-(trichloromethyl)butanal
CID 11019634
2-(2-chloroethyl)pentanal
CID 175205251
4-chloro-2-iodobutanal
CID 19782770
2-(1,1,2,2,2-pentachloroethyl)heptanal
CID 102588021
methyl 4-chloro-3-formyl-4-methylpentanoate
CID 13251516
2-ethyl-3,3-dimethylpentanal
CID 172617213
4,4-dimethyl-2-(trifluoromethyl)pentanal
CID 174539510
2-(2-chloroethyl)decanal
CID 175197412
chloromethane;2-methylpropanal
CID 145351273
2,4-dichlorobutanal;sulfurous acid
CID 19787422
5-methyl-2-(trifluoromethyl)hexanal
CID 141205301

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-(2-chloroethyl)butanal?
The IUPAC name of 3,3-dichloro-2-(2-chloroethyl)butanal (CID 119097993) is 3,3-dichloro-2-(2-chloroethyl)butanal.
What is the SMILES notation for 3,3-dichloro-2-(2-chloroethyl)butanal?
The canonical SMILES for 3,3-dichloro-2-(2-chloroethyl)butanal is CC(Cl)(Cl)C(C=O)CCCl.
What is the InChIKey of 3,3-dichloro-2-(2-chloroethyl)butanal?
The InChIKey is TZMOKGLTJUQUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3O/c1-6(8,9)5(4-10)2-3-7/h4-5H,2-3H2,1H3.
What are the key properties of 3,3-dichloro-2-(2-chloroethyl)butanal?
3,3-dichloro-2-(2-chloroethyl)butanal has a molecular weight of 203.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-(2-chloroethyl)butanal is sourced from PubChem (CID 119097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).