3-(4-chlorophenyl)propanal;ethane

C11H15ClO — CID 142069464

IUPAC3-(4-chlorophenyl)propanal;ethane
SMILESCC.O=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-7H,1-2H2;1-2H3
InChIKeyYRIPEXHUCOQCJU-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-chlorophenyl)propanal;ethane

3-(4-chlorophenyl)propanal;ethane (PubChem CID 142069464) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanal;ethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanal;ethane
PubChem CID142069464
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name3-(4-chlorophenyl)propanal;ethane
SMILESCC.O=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-7H,1-2H2;1-2H3
InChIKeyYRIPEXHUCOQCJU-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
7-(4-chlorophenyl)hept-4-enal
CID 91303083
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CID 57078477
3-[4-(4-methylphenyl)phenyl]propanal
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4-(3-oxopropyl)benzaldehyde
CID 12927813
3-[4-(hydroxyamino)phenyl]propanal
CID 156884909
1-[(E)-4-bromobut-3-enyl]-4-chlorobenzene
CID 18958990
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
3-(4-acetylphenyl)propanal
CID 11030349
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
3-[4-(1-methylcyclopropyl)phenyl]propanal
CID 168907781
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanal;ethane?
The IUPAC name of 3-(4-chlorophenyl)propanal;ethane (CID 142069464) is 3-(4-chlorophenyl)propanal;ethane.
What is the SMILES notation for 3-(4-chlorophenyl)propanal;ethane?
The canonical SMILES for 3-(4-chlorophenyl)propanal;ethane is CC.O=CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanal;ethane?
The InChIKey is YRIPEXHUCOQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C2H6/c10-9-5-3-8(4-6-9)2-1-7-11;1-2/h3-7H,1-2H2;1-2H3.
What are the key properties of 3-(4-chlorophenyl)propanal;ethane?
3-(4-chlorophenyl)propanal;ethane has a molecular weight of 198.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanal;ethane is sourced from PubChem (CID 142069464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).