(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal

C12H11ClO2 — CID 11644250

IUPAC(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
SMILESO=CCC/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2/c13-11-7-5-10(6-8-11)12(15)4-2-1-3-9-14/h2,4-9H,1,3H2/b4-2-
InChIKeyVLEWEDBIQYZKGN-RQOWECAXSA-N
MW222.67 g/mol
LogP3.06
Rot. Bonds5

About (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal

(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal (PubChem CID 11644250) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal.

Molecular Properties

Compound Name(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
PubChem CID11644250
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
SMILESO=CCC/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO2/c13-11-7-5-10(6-8-11)12(15)4-2-1-3-9-14/h2,4-9H,1,3H2/b4-2-
InChIKeyVLEWEDBIQYZKGN-RQOWECAXSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal
CID 102104109
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
7-(4-chlorophenyl)hept-4-enal
CID 91303083
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 171978697

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal?
The IUPAC name of (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal (CID 11644250) is (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal.
What is the SMILES notation for (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal?
The canonical SMILES for (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal is O=CCC/C=C\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal?
The InChIKey is VLEWEDBIQYZKGN-RQOWECAXSA-N. The full InChI is InChI=1S/C12H11ClO2/c13-11-7-5-10(6-8-11)12(15)4-2-1-3-9-14/h2,4-9H,1,3H2/b4-2-.
What are the key properties of (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal?
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal has a molecular weight of 222.67 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(4-chlorophenyl)-6-oxohex-4-enal is sourced from PubChem (CID 11644250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).