3-(4-chlorophenyl)hex-5-enal

C12H13ClO — CID 132510864

IUPAC3-(4-chlorophenyl)hex-5-enal
SMILESC=CCC(CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-2-3-10(8-9-14)11-4-6-12(13)7-5-11/h2,4-7,9-10H,1,3,8H2
InChIKeyMWVDLGRPELJENP-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.59
Rot. Bonds5

About 3-(4-chlorophenyl)hex-5-enal

3-(4-chlorophenyl)hex-5-enal (PubChem CID 132510864) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)hex-5-enal.

Molecular Properties

Compound Name3-(4-chlorophenyl)hex-5-enal
PubChem CID132510864
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name3-(4-chlorophenyl)hex-5-enal
SMILESC=CCC(CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-2-3-10(8-9-14)11-4-6-12(13)7-5-11/h2,4-7,9-10H,1,3,8H2
InChIKeyMWVDLGRPELJENP-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)hex-5-enal?
The IUPAC name of 3-(4-chlorophenyl)hex-5-enal (CID 132510864) is 3-(4-chlorophenyl)hex-5-enal.
What is the SMILES notation for 3-(4-chlorophenyl)hex-5-enal?
The canonical SMILES for 3-(4-chlorophenyl)hex-5-enal is C=CCC(CC=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)hex-5-enal?
The InChIKey is MWVDLGRPELJENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-2-3-10(8-9-14)11-4-6-12(13)7-5-11/h2,4-7,9-10H,1,3,8H2.
What are the key properties of 3-(4-chlorophenyl)hex-5-enal?
3-(4-chlorophenyl)hex-5-enal has a molecular weight of 208.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)hex-5-enal is sourced from PubChem (CID 132510864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).