3-(4-acetylphenyl)propanal

C11H12O2 — CID 11030349

IUPAC3-(4-acetylphenyl)propanal
SMILESCC(=O)c1ccc(CCC=O)cc1
InChIInChI=1S/C11H12O2/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4-8H,2-3H2,1H3
InChIKeyMLNXIFWOUYCVFT-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-acetylphenyl)propanal

3-(4-acetylphenyl)propanal (PubChem CID 11030349) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(4-acetylphenyl)propanal.

Molecular Properties

Compound Name3-(4-acetylphenyl)propanal
PubChem CID11030349
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-(4-acetylphenyl)propanal
SMILESCC(=O)c1ccc(CCC=O)cc1
InChIInChI=1S/C11H12O2/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4-8H,2-3H2,1H3
InChIKeyMLNXIFWOUYCVFT-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-iodoethyl)phenyl]ethanone
CID 18402562
1-[4-(4-hydroxybutyl)phenyl]ethanone
CID 14995223
1-(4-acetylphenyl)ethanone;methane
CID 159515104
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
3-(4-tert-butylphenyl)propanal
CID 87303470
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-[4-[3,3-bis(methylamino)propyl]phenyl]ethanone
CID 175185737
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
3-[4-(hydroxyamino)phenyl]propanal
CID 156884909

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)propanal?
The IUPAC name of 3-(4-acetylphenyl)propanal (CID 11030349) is 3-(4-acetylphenyl)propanal.
What is the SMILES notation for 3-(4-acetylphenyl)propanal?
The canonical SMILES for 3-(4-acetylphenyl)propanal is CC(=O)c1ccc(CCC=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)propanal?
The InChIKey is MLNXIFWOUYCVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4-8H,2-3H2,1H3.
What are the key properties of 3-(4-acetylphenyl)propanal?
3-(4-acetylphenyl)propanal has a molecular weight of 176.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)propanal is sourced from PubChem (CID 11030349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).