3,3-dichloro-2,2-dimethylbutanal

C6H10Cl2O — CID 88705480

IUPAC3,3-dichloro-2,2-dimethylbutanal
SMILESCC(Cl)(Cl)C(C)(C)C=O
InChIInChI=1S/C6H10Cl2O/c1-5(2,4-9)6(3,7)8/h4H,1-3H3
InChIKeyLHCQMFXCWDUHRC-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.41
Rot. Bonds2

About 3,3-dichloro-2,2-dimethylbutanal

3,3-dichloro-2,2-dimethylbutanal (PubChem CID 88705480) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 3,3-dichloro-2,2-dimethylbutanal.

Molecular Properties

Compound Name3,3-dichloro-2,2-dimethylbutanal
PubChem CID88705480
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name3,3-dichloro-2,2-dimethylbutanal
SMILESCC(Cl)(Cl)C(C)(C)C=O
InChIInChI=1S/C6H10Cl2O/c1-5(2,4-9)6(3,7)8/h4H,1-3H3
InChIKeyLHCQMFXCWDUHRC-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2,2-dimethylbutanal?
The IUPAC name of 3,3-dichloro-2,2-dimethylbutanal (CID 88705480) is 3,3-dichloro-2,2-dimethylbutanal.
What is the SMILES notation for 3,3-dichloro-2,2-dimethylbutanal?
The canonical SMILES for 3,3-dichloro-2,2-dimethylbutanal is CC(Cl)(Cl)C(C)(C)C=O.
What is the InChIKey of 3,3-dichloro-2,2-dimethylbutanal?
The InChIKey is LHCQMFXCWDUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-5(2,4-9)6(3,7)8/h4H,1-3H3.
What are the key properties of 3,3-dichloro-2,2-dimethylbutanal?
3,3-dichloro-2,2-dimethylbutanal has a molecular weight of 169.05 g/mol, XLogP of 2.41, 2 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-dimethylbutanal is sourced from PubChem (CID 88705480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).