2-methoxy-2-methyl-4-(3-methylphenyl)butanal

C13H18O2 — CID 105459149

IUPAC2-methoxy-2-methyl-4-(3-methylphenyl)butanal
SMILESCOC(C)(C=O)CCc1cccc(C)c1
InChIInChI=1S/C13H18O2/c1-11-5-4-6-12(9-11)7-8-13(2,10-14)15-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJCLOAPKKLMOPGW-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.53
Rot. Bonds5

About 2-methoxy-2-methyl-4-(3-methylphenyl)butanal

2-methoxy-2-methyl-4-(3-methylphenyl)butanal (PubChem CID 105459149) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-methoxy-2-methyl-4-(3-methylphenyl)butanal.

Molecular Properties

Compound Name2-methoxy-2-methyl-4-(3-methylphenyl)butanal
PubChem CID105459149
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-methoxy-2-methyl-4-(3-methylphenyl)butanal
SMILESCOC(C)(C=O)CCc1cccc(C)c1
InChIInChI=1S/C13H18O2/c1-11-5-4-6-12(9-11)7-8-13(2,10-14)15-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJCLOAPKKLMOPGW-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.53
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

1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
CID 140940309
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
6-methoxy-N,6-dimethyl-1-(3-methylphenyl)heptan-3-amine
CID 103032202
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
2,2-difluoro-4-(3-methylphenyl)butan-1-amine
CID 118527282
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
CID 126640524
2-methyl-8-(3-methylphenyl)octan-2-ol
CID 143822225
2-(3-methylphenyl)ethanolate
CID 142208639

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-4-(3-methylphenyl)butanal?
The IUPAC name of 2-methoxy-2-methyl-4-(3-methylphenyl)butanal (CID 105459149) is 2-methoxy-2-methyl-4-(3-methylphenyl)butanal.
What is the SMILES notation for 2-methoxy-2-methyl-4-(3-methylphenyl)butanal?
The canonical SMILES for 2-methoxy-2-methyl-4-(3-methylphenyl)butanal is COC(C)(C=O)CCc1cccc(C)c1.
What is the InChIKey of 2-methoxy-2-methyl-4-(3-methylphenyl)butanal?
The InChIKey is JCLOAPKKLMOPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11-5-4-6-12(9-11)7-8-13(2,10-14)15-3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 2-methoxy-2-methyl-4-(3-methylphenyl)butanal?
2-methoxy-2-methyl-4-(3-methylphenyl)butanal has a molecular weight of 206.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-4-(3-methylphenyl)butanal is sourced from PubChem (CID 105459149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).