2,2-dichlorobut-3-enal

C4H4Cl2O — CID 24972381

IUPAC2,2-dichlorobut-3-enal
SMILESC=CC(Cl)(Cl)C=O
InChIInChI=1S/C4H4Cl2O/c1-2-4(5,6)3-7/h2-3H,1H2
InChIKeySYVKCOJRQQLAAV-UHFFFAOYSA-N
MW138.98 g/mol
LogP1.55
Rot. Bonds2

About 2,2-dichlorobut-3-enal

2,2-dichlorobut-3-enal (PubChem CID 24972381) has the molecular formula C4H4Cl2O and a molecular weight of 138.98 g/mol. Its IUPAC name is 2,2-dichlorobut-3-enal.

Molecular Properties

Compound Name2,2-dichlorobut-3-enal
PubChem CID24972381
Molecular FormulaC4H4Cl2O
Molecular Weight138.98 g/mol
Exact Mass137.96
IUPAC Name2,2-dichlorobut-3-enal
SMILESC=CC(Cl)(Cl)C=O
InChIInChI=1S/C4H4Cl2O/c1-2-4(5,6)3-7/h2-3H,1H2
InChIKeySYVKCOJRQQLAAV-UHFFFAOYSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.98
LogP ≤ 51.55
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trichloroprop-1-ene
CID 157415991
CID 88532810
CID 88532810
CID 172712247
CID 172712247
CID 172860524
CID 172860524
silylsilane;hexakis(2,2,2-trichloroacetaldehyde)
CID 173161358
2-bromo-2-chloropropanedial
CID 130025168
benzene;2,2,2-trichloroacetaldehyde
CID 87588357
ethene;prop-2-enal
CID 159863612
2-ethenyl-2-formylpropanedinitrile
CID 175538438
3-[bis(prop-2-enyl)amino]-2,2-dichloropropanal
CID 167227882
chloroethene;1,1,1,2,2,2-hexachloroethane
CID 160710284
2-ethenyl-2-hydroxypent-4-enal
CID 173106151

Frequently Asked Questions

What is the IUPAC name of 2,2-dichlorobut-3-enal?
The IUPAC name of 2,2-dichlorobut-3-enal (CID 24972381) is 2,2-dichlorobut-3-enal.
What is the SMILES notation for 2,2-dichlorobut-3-enal?
The canonical SMILES for 2,2-dichlorobut-3-enal is C=CC(Cl)(Cl)C=O.
What is the InChIKey of 2,2-dichlorobut-3-enal?
The InChIKey is SYVKCOJRQQLAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O/c1-2-4(5,6)3-7/h2-3H,1H2.
What are the key properties of 2,2-dichlorobut-3-enal?
2,2-dichlorobut-3-enal has a molecular weight of 138.98 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichlorobut-3-enal is sourced from PubChem (CID 24972381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).