2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal

C34H46O3 — CID 159857571

IUPAC2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal
SMILESCC(C=O)Cc1ccc(C(C)C)cc1.CCC(C)(O)CCc1ccccc1.Cc1ccc(CC=O)cc1
InChIInChI=1S/C13H18O.C12H18O.C9H10O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14;1-3-12(2,13)10-9-11-7-5-4-6-8-11;1-8-2-4-9(5-3-8)6-7-10/h4-7,9-11H,8H2,1-3H3;4-8,13H,3,9-10H2,1-2H3;2-5,7H,6H2,1H3
InChIKeyNQSJWTVDXBKPCQ-UHFFFAOYSA-N
MW502.74 g/mol
LogP7.70
Rot. Bonds10

About 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal

2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal (PubChem CID 159857571) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal
PubChem CID159857571
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal
SMILESCC(C=O)Cc1ccc(C(C)C)cc1.CCC(C)(O)CCc1ccccc1.Cc1ccc(CC=O)cc1
InChIInChI=1S/C13H18O.C12H18O.C9H10O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14;1-3-12(2,13)10-9-11-7-5-4-6-8-11;1-8-2-4-9(5-3-8)6-7-10/h4-7,9-11H,8H2,1-3H3;4-8,13H,3,9-10H2,1-2H3;2-5,7H,6H2,1H3
InChIKeyNQSJWTVDXBKPCQ-UHFFFAOYSA-N
XLogP7.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-benzyl-3-(4-propan-2-ylphenyl)propanal
CID 170555574
2-methyl-4-(4-propan-2-ylphenyl)butanal
CID 64665585
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol
CID 91547293
N-(2-hydroxy-2-methyl-4-phenylbutyl)-N'-(4-methylphenyl)oxamide
CID 90498651
3,5-dimethyl-1-phenylhexan-3-ol
CID 12643765

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal?
The IUPAC name of 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal (CID 159857571) is 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal.
What is the SMILES notation for 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal?
The canonical SMILES for 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal is CC(C=O)Cc1ccc(C(C)C)cc1.CCC(C)(O)CCc1ccccc1.Cc1ccc(CC=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal?
The InChIKey is NQSJWTVDXBKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C12H18O.C9H10O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14;1-3-12(2,13)10-9-11-7-5-4-6-8-11;1-8-2-4-9(5-3-8)6-7-10/h4-7,9-11H,8H2,1-3H3;4-8,13H,3,9-10H2,1-2H3;2-5,7H,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal?
2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal has a molecular weight of 502.74 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)acetaldehyde;3-methyl-1-phenylpentan-3-ol;2-methyl-3-(4-propan-2-ylphenyl)propanal is sourced from PubChem (CID 159857571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).