4-chloro-2,3-dimethylbut-2-enal

C6H9ClO — CID 54414074

IUPAC4-chloro-2,3-dimethylbut-2-enal
SMILESCC(C=O)=C(C)CCl
InChIInChI=1S/C6H9ClO/c1-5(3-7)6(2)4-8/h4H,3H2,1-2H3
InChIKeyPZPWVOBGCWUMSY-UHFFFAOYSA-N
MW132.59 g/mol
LogP1.76
Rot. Bonds2

About 4-chloro-2,3-dimethylbut-2-enal

4-chloro-2,3-dimethylbut-2-enal (PubChem CID 54414074) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is 4-chloro-2,3-dimethylbut-2-enal.

Molecular Properties

Compound Name4-chloro-2,3-dimethylbut-2-enal
PubChem CID54414074
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name4-chloro-2,3-dimethylbut-2-enal
SMILESCC(C=O)=C(C)CCl
InChIInChI=1S/C6H9ClO/c1-5(3-7)6(2)4-8/h4H,3H2,1-2H3
InChIKeyPZPWVOBGCWUMSY-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 51.76
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dimethylbut-2-enal?
The IUPAC name of 4-chloro-2,3-dimethylbut-2-enal (CID 54414074) is 4-chloro-2,3-dimethylbut-2-enal.
What is the SMILES notation for 4-chloro-2,3-dimethylbut-2-enal?
The canonical SMILES for 4-chloro-2,3-dimethylbut-2-enal is CC(C=O)=C(C)CCl.
What is the InChIKey of 4-chloro-2,3-dimethylbut-2-enal?
The InChIKey is PZPWVOBGCWUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO/c1-5(3-7)6(2)4-8/h4H,3H2,1-2H3.
What are the key properties of 4-chloro-2,3-dimethylbut-2-enal?
4-chloro-2,3-dimethylbut-2-enal has a molecular weight of 132.59 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dimethylbut-2-enal is sourced from PubChem (CID 54414074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).