8-(3-acetylphenyl)octanal

C16H22O2 — CID 177486037

IUPAC8-(3-acetylphenyl)octanal
SMILESCC(=O)c1cccc(CCCCCCCC=O)c1
InChIInChI=1S/C16H22O2/c1-14(18)16-11-8-10-15(13-16)9-6-4-2-3-5-7-12-17/h8,10-13H,2-7,9H2,1H3
InChIKeyXCEHZQYIECTIJE-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.97
Rot. Bonds9

About 8-(3-acetylphenyl)octanal

8-(3-acetylphenyl)octanal (PubChem CID 177486037) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 8-(3-acetylphenyl)octanal.

Molecular Properties

Compound Name8-(3-acetylphenyl)octanal
PubChem CID177486037
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name8-(3-acetylphenyl)octanal
SMILESCC(=O)c1cccc(CCCCCCCC=O)c1
InChIInChI=1S/C16H22O2/c1-14(18)16-11-8-10-15(13-16)9-6-4-2-3-5-7-12-17/h8,10-13H,2-7,9H2,1H3
InChIKeyXCEHZQYIECTIJE-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.97
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'}

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Related Compounds

3-(12-oxododecyl)benzoic acid
CID 87632066
methyl 3-(5-oxopentyl)benzoate
CID 13244315
5-(3-acetylphenyl)pentan-2-one
CID 11052734
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
7-(3-methoxyphenyl)heptanal
CID 86640154
decanal;1-phenylethanone
CID 161488656
3-octadec-7-enylbenzoic acid
CID 142668812
5-(3-aminophenyl)pentanal
CID 54510654
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
methane;3-(3-oxopropyl)benzamide
CID 178062718
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
6-(3-propan-2-ylsulfanylphenyl)hexanal
CID 54332377

Frequently Asked Questions

What is the IUPAC name of 8-(3-acetylphenyl)octanal?
The IUPAC name of 8-(3-acetylphenyl)octanal (CID 177486037) is 8-(3-acetylphenyl)octanal.
What is the SMILES notation for 8-(3-acetylphenyl)octanal?
The canonical SMILES for 8-(3-acetylphenyl)octanal is CC(=O)c1cccc(CCCCCCCC=O)c1.
What is the InChIKey of 8-(3-acetylphenyl)octanal?
The InChIKey is XCEHZQYIECTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-14(18)16-11-8-10-15(13-16)9-6-4-2-3-5-7-12-17/h8,10-13H,2-7,9H2,1H3.
What are the key properties of 8-(3-acetylphenyl)octanal?
8-(3-acetylphenyl)octanal has a molecular weight of 246.35 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-acetylphenyl)octanal is sourced from PubChem (CID 177486037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).