3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal

C16H22O2 — CID 164676531

IUPAC3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
SMILESCC(CC=O)Cc1ccc(CC(C)CC=O)cc1
InChIInChI=1S/C16H22O2/c1-13(7-9-17)11-15-3-5-16(6-4-15)12-14(2)8-10-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyQHFVZGKRDJYWEX-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.22
Rot. Bonds8

About 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal

3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal (PubChem CID 164676531) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal.

Molecular Properties

Compound Name3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
PubChem CID164676531
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
SMILESCC(CC=O)Cc1ccc(CC(C)CC=O)cc1
InChIInChI=1S/C16H22O2/c1-13(7-9-17)11-15-3-5-16(6-4-15)12-14(2)8-10-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
InChIKeyQHFVZGKRDJYWEX-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
(4R)-5-(4-aminophenyl)-4-methylpentanal
CID 90273765
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006
3-benzyl-5-methylhexanal
CID 91400659
(3R)-4-(4-iodophenyl)-3-(methylamino)butanal
CID 166917322
4-methyl-5-phenylpent-1-en-1-ol
CID 70372355
3-[4-(2-methylprop-2-enyl)phenyl]butanal
CID 121334170
(E)-2,5-dimethyl-6-phenylhex-2-enoic acid
CID 67879013
dimethyl-(2-methyl-3-phenylpropyl)alumane
CID 19598535
(2R)-3-(4-bromophenyl)-2-methylpropan-1-amine
CID 94460671
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal?
The IUPAC name of 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal (CID 164676531) is 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal.
What is the SMILES notation for 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal?
The canonical SMILES for 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal is CC(CC=O)Cc1ccc(CC(C)CC=O)cc1.
What is the InChIKey of 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal?
The InChIKey is QHFVZGKRDJYWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-13(7-9-17)11-15-3-5-16(6-4-15)12-14(2)8-10-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3.
What are the key properties of 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal?
3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal has a molecular weight of 246.35 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal is sourced from PubChem (CID 164676531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).