2-(3,4-dimethylphenyl)-2-methylpropanal

C12H16O — CID 59042198

IUPAC2-(3,4-dimethylphenyl)-2-methylpropanal
SMILESCc1ccc(C(C)(C)C=O)cc1C
InChIInChI=1S/C12H16O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-8H,1-4H3
InChIKeyUJNPKKUCSDBREU-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.78
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-2-methylpropanal

2-(3,4-dimethylphenyl)-2-methylpropanal (PubChem CID 59042198) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-2-methylpropanal
PubChem CID59042198
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(3,4-dimethylphenyl)-2-methylpropanal
SMILESCc1ccc(C(C)(C)C=O)cc1C
InChIInChI=1S/C12H16O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-8H,1-4H3
InChIKeyUJNPKKUCSDBREU-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.78
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-(4-fluoro-3-methylphenyl)-2-methylpropanal
CID 83683621
3-(3,4-dimethylphenyl)-3-methylbutanal
CID 59042199
2-(2,5-dimethylphenyl)-2-methylpropanal
CID 82074913
[4-[2-(3,4-dimethylphenyl)propan-2-yl]-2-methylphenyl] formate
CID 89375089
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
2-(3-chloro-4-methylsulfanylphenyl)-2-methylpropanal
CID 105486130
2-amino-2-(3,4-dimethylphenyl)propanoic acid
CID 24711823
2-[4-(dimethylamino)phenyl]-2-methylpropanal
CID 83684941
4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
CID 58775966
2-(8-hydroxynaphthalen-2-yl)-2-methylpropanal
CID 105467590
2-(5-chloronaphthalen-2-yl)-2-methylpropanal
CID 105492066
4-(2-fluoro-2,3,4,4-tetramethylpentan-3-yl)-1,2-dimethylbenzene
CID 144617346

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-2-methylpropanal?
The IUPAC name of 2-(3,4-dimethylphenyl)-2-methylpropanal (CID 59042198) is 2-(3,4-dimethylphenyl)-2-methylpropanal.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-2-methylpropanal?
The canonical SMILES for 2-(3,4-dimethylphenyl)-2-methylpropanal is Cc1ccc(C(C)(C)C=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-2-methylpropanal?
The InChIKey is UJNPKKUCSDBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h5-8H,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-2-methylpropanal?
2-(3,4-dimethylphenyl)-2-methylpropanal has a molecular weight of 176.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-2-methylpropanal is sourced from PubChem (CID 59042198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).