5-methyl-4-(4-methylphenyl)-5-nitrohexanal

C14H19NO3 — CID 171718956

IUPAC5-methyl-4-(4-methylphenyl)-5-nitrohexanal
SMILESCc1ccc(C(CCC=O)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-11-6-8-12(9-7-11)13(5-4-10-16)14(2,3)15(17)18/h6-10,13H,4-5H2,1-3H3
InChIKeyWYPJSOHWTFNKIB-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.11
Rot. Bonds6

About 5-methyl-4-(4-methylphenyl)-5-nitrohexanal

5-methyl-4-(4-methylphenyl)-5-nitrohexanal (PubChem CID 171718956) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)-5-nitrohexanal.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)-5-nitrohexanal
PubChem CID171718956
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-methyl-4-(4-methylphenyl)-5-nitrohexanal
SMILESCc1ccc(C(CCC=O)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-11-6-8-12(9-7-11)13(5-4-10-16)14(2,3)15(17)18/h6-10,13H,4-5H2,1-3H3
InChIKeyWYPJSOHWTFNKIB-UHFFFAOYSA-N
XLogP3.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
5-(4-methylphenyl)heptanal
CID 3023975
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
4-(methylamino)-5-(4-methylphenyl)pentanal
CID 144898654
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylphenyl)-5-nitrohexanal?
The IUPAC name of 5-methyl-4-(4-methylphenyl)-5-nitrohexanal (CID 171718956) is 5-methyl-4-(4-methylphenyl)-5-nitrohexanal.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)-5-nitrohexanal?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)-5-nitrohexanal is Cc1ccc(C(CCC=O)C(C)(C)[N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)-5-nitrohexanal?
The InChIKey is WYPJSOHWTFNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-6-8-12(9-7-11)13(5-4-10-16)14(2,3)15(17)18/h6-10,13H,4-5H2,1-3H3.
What are the key properties of 5-methyl-4-(4-methylphenyl)-5-nitrohexanal?
5-methyl-4-(4-methylphenyl)-5-nitrohexanal has a molecular weight of 249.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)-5-nitrohexanal is sourced from PubChem (CID 171718956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).