2-(2,5-dimethylhexan-2-yl)benzaldehyde

C15H22O — CID 160505669

IUPAC2-(2,5-dimethylhexan-2-yl)benzaldehyde
SMILESCC(C)CCC(C)(C)c1ccccc1C=O
InChIInChI=1S/C15H22O/c1-12(2)9-10-15(3,4)14-8-6-5-7-13(14)11-16/h5-8,11-12H,9-10H2,1-4H3
InChIKeyQSJDIVRZPLZOKJ-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds5

About 2-(2,5-dimethylhexan-2-yl)benzaldehyde

2-(2,5-dimethylhexan-2-yl)benzaldehyde (PubChem CID 160505669) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-(2,5-dimethylhexan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(2,5-dimethylhexan-2-yl)benzaldehyde
PubChem CID160505669
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2-(2,5-dimethylhexan-2-yl)benzaldehyde
SMILESCC(C)CCC(C)(C)c1ccccc1C=O
InChIInChI=1S/C15H22O/c1-12(2)9-10-15(3,4)14-8-6-5-7-13(14)11-16/h5-8,11-12H,9-10H2,1-4H3
InChIKeyQSJDIVRZPLZOKJ-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-propan-2-ylsulfinylbenzaldehyde
CID 59841584
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
2-[[bis(2-methylpropyl)amino]methyl]benzaldehyde
CID 91656478
1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698281
2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
CID 131098097
2-(2,2-dimethylpropyl)benzaldehyde
CID 10103697
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
CID 171264420
2-[1-fluoro-1-(oxan-4-yl)ethyl]benzaldehyde
CID 115041440
1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
CID 14989668
2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
CID 79449876

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhexan-2-yl)benzaldehyde?
The IUPAC name of 2-(2,5-dimethylhexan-2-yl)benzaldehyde (CID 160505669) is 2-(2,5-dimethylhexan-2-yl)benzaldehyde.
What is the SMILES notation for 2-(2,5-dimethylhexan-2-yl)benzaldehyde?
The canonical SMILES for 2-(2,5-dimethylhexan-2-yl)benzaldehyde is CC(C)CCC(C)(C)c1ccccc1C=O.
What is the InChIKey of 2-(2,5-dimethylhexan-2-yl)benzaldehyde?
The InChIKey is QSJDIVRZPLZOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12(2)9-10-15(3,4)14-8-6-5-7-13(14)11-16/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 2-(2,5-dimethylhexan-2-yl)benzaldehyde?
2-(2,5-dimethylhexan-2-yl)benzaldehyde has a molecular weight of 218.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhexan-2-yl)benzaldehyde is sourced from PubChem (CID 160505669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).