acetaldehyde;1-methyl-3-(3-octylphenyl)benzene

C23H32O — CID 142319117

IUPACacetaldehyde;1-methyl-3-(3-octylphenyl)benzene
SMILESCC=O.CCCCCCCCc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C21H28.C2H4O/c1-3-4-5-6-7-8-12-19-13-10-15-21(17-19)20-14-9-11-18(2)16-20;1-2-3/h9-11,13-17H,3-8,12H2,1-2H3;2H,1H3
InChIKeyQWZZUCCYBULPKN-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.77
Rot. Bonds8

About acetaldehyde;1-methyl-3-(3-octylphenyl)benzene

acetaldehyde;1-methyl-3-(3-octylphenyl)benzene (PubChem CID 142319117) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is acetaldehyde;1-methyl-3-(3-octylphenyl)benzene.

Molecular Properties

Compound Nameacetaldehyde;1-methyl-3-(3-octylphenyl)benzene
PubChem CID142319117
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Nameacetaldehyde;1-methyl-3-(3-octylphenyl)benzene
SMILESCC=O.CCCCCCCCc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C21H28.C2H4O/c1-3-4-5-6-7-8-12-19-13-10-15-21(17-19)20-14-9-11-18(2)16-20;1-2-3/h9-11,13-17H,3-8,12H2,1-2H3;2H,1H3
InChIKeyQWZZUCCYBULPKN-UHFFFAOYSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;1-methyl-3-pentylbenzene
CID 143267779
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818572
4-(3-hexylphenyl)pyridine-2-carbaldehyde
CID 54188949
1,3-di(tetradecyl)benzene
CID 91053224
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
[4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820029
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
2-octylazulene
CID 101406191
3-(3-nonylphenyl)furan-2-carbaldehyde
CID 151941952
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-methyl-3-(3-octylphenyl)benzene?
The IUPAC name of acetaldehyde;1-methyl-3-(3-octylphenyl)benzene (CID 142319117) is acetaldehyde;1-methyl-3-(3-octylphenyl)benzene.
What is the SMILES notation for acetaldehyde;1-methyl-3-(3-octylphenyl)benzene?
The canonical SMILES for acetaldehyde;1-methyl-3-(3-octylphenyl)benzene is CC=O.CCCCCCCCc1cccc(-c2cccc(C)c2)c1.
What is the InChIKey of acetaldehyde;1-methyl-3-(3-octylphenyl)benzene?
The InChIKey is QWZZUCCYBULPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28.C2H4O/c1-3-4-5-6-7-8-12-19-13-10-15-21(17-19)20-14-9-11-18(2)16-20;1-2-3/h9-11,13-17H,3-8,12H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;1-methyl-3-(3-octylphenyl)benzene?
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene has a molecular weight of 324.51 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-methyl-3-(3-octylphenyl)benzene is sourced from PubChem (CID 142319117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).