3-methyl-2-(4-methylphenoxy)-3-phenylbutanal

C18H20O2 — CID 88704999

IUPAC3-methyl-2-(4-methylphenoxy)-3-phenylbutanal
SMILESCc1ccc(OC(C=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-14-9-11-16(12-10-14)20-17(13-19)18(2,3)15-7-5-4-6-8-15/h4-13,17H,1-3H3
InChIKeyZEHQMYOCFWJVKE-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.92
Rot. Bonds5

About 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal

3-methyl-2-(4-methylphenoxy)-3-phenylbutanal (PubChem CID 88704999) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenoxy)-3-phenylbutanal
PubChem CID88704999
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-methyl-2-(4-methylphenoxy)-3-phenylbutanal
SMILESCc1ccc(OC(C=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H20O2/c1-14-9-11-16(12-10-14)20-17(13-19)18(2,3)15-7-5-4-6-8-15/h4-13,17H,1-3H3
InChIKeyZEHQMYOCFWJVKE-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-methyl-2-phenoxybutanal
CID 88704741
1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
CID 88705320
2-(4-methylphenoxy)-2-phenoxyacetic acid
CID 151278222
(2S)-2-(4-tert-butylphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28572482
2-diphenoxyphosphanyl-2-(4-methylphenyl)acetaldehyde
CID 101037584
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
1-(3,3-dimethylbutan-2-yloxy)-4-methylbenzene
CID 90324406
2-diphenylsilyloxy-3,3-dimethylbutanal
CID 173363396
2-(4-tert-butylphenoxy)propanal
CID 163955562
2-methyl-1-(4-methylphenyl)-2-phenyl-N-propylpropan-1-amine
CID 43495094
2-(4-methylphenyl)sulfonyl-3,3,3-triphenylpropanal
CID 123934939
2-phenoxypropanedial
CID 54237008

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal?
The IUPAC name of 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal (CID 88704999) is 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal.
What is the SMILES notation for 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal?
The canonical SMILES for 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal is Cc1ccc(OC(C=O)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal?
The InChIKey is ZEHQMYOCFWJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-14-9-11-16(12-10-14)20-17(13-19)18(2,3)15-7-5-4-6-8-15/h4-13,17H,1-3H3.
What are the key properties of 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal?
3-methyl-2-(4-methylphenoxy)-3-phenylbutanal has a molecular weight of 268.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenoxy)-3-phenylbutanal is sourced from PubChem (CID 88704999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).