2-methyl-3,4-diphenylbutanal

C17H18O — CID 155047824

IUPAC2-methyl-3,4-diphenylbutanal
SMILESCC(C=O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O/c1-14(13-18)17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14,17H,12H2,1H3
InChIKeyLDXZYKNVNYMDFB-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.85
Rot. Bonds5

About 2-methyl-3,4-diphenylbutanal

2-methyl-3,4-diphenylbutanal (PubChem CID 155047824) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-3,4-diphenylbutanal.

Molecular Properties

Compound Name2-methyl-3,4-diphenylbutanal
PubChem CID155047824
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name2-methyl-3,4-diphenylbutanal
SMILESCC(C=O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O/c1-14(13-18)17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14,17H,12H2,1H3
InChIKeyLDXZYKNVNYMDFB-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.85
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

(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
2-bromo-3-phenylpropanal;ethane
CID 90858202
3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
CID 87453615
(2S)-2-benzyl-3-methylbutanal
CID 12021275
2-benzyl-3-(4-propan-2-ylphenyl)propanal
CID 170555574
[(2R)-1-phenylpropan-2-yl]benzene
CID 11138041
2-methyl-3-phenylbutanal
CID 3024886
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
formic acid;2-methylpropylbenzene
CID 162001374
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-benzyl-3-phenylbutanedial
CID 175505778

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-diphenylbutanal?
The IUPAC name of 2-methyl-3,4-diphenylbutanal (CID 155047824) is 2-methyl-3,4-diphenylbutanal.
What is the SMILES notation for 2-methyl-3,4-diphenylbutanal?
The canonical SMILES for 2-methyl-3,4-diphenylbutanal is CC(C=O)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-3,4-diphenylbutanal?
The InChIKey is LDXZYKNVNYMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-14(13-18)17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,13-14,17H,12H2,1H3.
What are the key properties of 2-methyl-3,4-diphenylbutanal?
2-methyl-3,4-diphenylbutanal has a molecular weight of 238.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-diphenylbutanal is sourced from PubChem (CID 155047824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).