3-(3,4-dimethylphenyl)-3-methylbutanal

C13H18O — CID 59042199

IUPAC3-(3,4-dimethylphenyl)-3-methylbutanal
SMILESCc1ccc(C(C)(C)CC=O)cc1C
InChIInChI=1S/C13H18O/c1-10-5-6-12(9-11(10)2)13(3,4)7-8-14/h5-6,8-9H,7H2,1-4H3
InChIKeyOJHUSFWZEDEZKP-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.17
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-3-methylbutanal

3-(3,4-dimethylphenyl)-3-methylbutanal (PubChem CID 59042199) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-methylbutanal.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-methylbutanal
PubChem CID59042199
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-(3,4-dimethylphenyl)-3-methylbutanal
SMILESCc1ccc(C(C)(C)CC=O)cc1C
InChIInChI=1S/C13H18O/c1-10-5-6-12(9-11(10)2)13(3,4)7-8-14/h5-6,8-9H,7H2,1-4H3
InChIKeyOJHUSFWZEDEZKP-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.17
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-(3,4-dimethylphenyl)-2-methylpropanal
CID 59042198
3-methyl-3-(4-nitrosophenyl)butanal
CID 87111931
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
3-methyl-3-[3-(phenylmethoxymethyl)phenyl]butanal
CID 139900892
3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
CID 139329715
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
CID 58775966
N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158146
[4-[2-(3,4-dimethylphenyl)propan-2-yl]-2-methylphenyl] formate
CID 89375089
4-(3,4-dimethylphenyl)-N-ethyl-4-methylpentan-2-amine
CID 64715126

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-methylbutanal?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-methylbutanal (CID 59042199) is 3-(3,4-dimethylphenyl)-3-methylbutanal.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-methylbutanal?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-methylbutanal is Cc1ccc(C(C)(C)CC=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-methylbutanal?
The InChIKey is OJHUSFWZEDEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-5-6-12(9-11(10)2)13(3,4)7-8-14/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-3-methylbutanal?
3-(3,4-dimethylphenyl)-3-methylbutanal has a molecular weight of 190.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-methylbutanal is sourced from PubChem (CID 59042199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).