4-(4-chloro-2,6-dimethylphenyl)but-3-enal

C12H13ClO — CID 170481676

IUPAC4-(4-chloro-2,6-dimethylphenyl)but-3-enal
SMILESCc1cc(Cl)cc(C)c1C=CCC=O
InChIInChI=1S/C12H13ClO/c1-9-7-11(13)8-10(2)12(9)5-3-4-6-14/h3,5-8H,4H2,1-2H3
InChIKeyQCLKEEHKSRISPP-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.56
Rot. Bonds3

About 4-(4-chloro-2,6-dimethylphenyl)but-3-enal

4-(4-chloro-2,6-dimethylphenyl)but-3-enal (PubChem CID 170481676) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dimethylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-chloro-2,6-dimethylphenyl)but-3-enal
PubChem CID170481676
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name4-(4-chloro-2,6-dimethylphenyl)but-3-enal
SMILESCc1cc(Cl)cc(C)c1C=CCC=O
InChIInChI=1S/C12H13ClO/c1-9-7-11(13)8-10(2)12(9)5-3-4-6-14/h3,5-8H,4H2,1-2H3
InChIKeyQCLKEEHKSRISPP-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dimethylphenyl)but-3-enal?
The IUPAC name of 4-(4-chloro-2,6-dimethylphenyl)but-3-enal (CID 170481676) is 4-(4-chloro-2,6-dimethylphenyl)but-3-enal.
What is the SMILES notation for 4-(4-chloro-2,6-dimethylphenyl)but-3-enal?
The canonical SMILES for 4-(4-chloro-2,6-dimethylphenyl)but-3-enal is Cc1cc(Cl)cc(C)c1C=CCC=O.
What is the InChIKey of 4-(4-chloro-2,6-dimethylphenyl)but-3-enal?
The InChIKey is QCLKEEHKSRISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-9-7-11(13)8-10(2)12(9)5-3-4-6-14/h3,5-8H,4H2,1-2H3.
What are the key properties of 4-(4-chloro-2,6-dimethylphenyl)but-3-enal?
4-(4-chloro-2,6-dimethylphenyl)but-3-enal has a molecular weight of 208.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dimethylphenyl)but-3-enal is sourced from PubChem (CID 170481676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).