3-methyl-2-[(3-methylphenyl)methyl]butanal

C13H18O — CID 83829594

IUPAC3-methyl-2-[(3-methylphenyl)methyl]butanal
SMILESCc1cccc(CC(C=O)C(C)C)c1
InChIInChI=1S/C13H18O/c1-10(2)13(9-14)8-12-6-4-5-11(3)7-12/h4-7,9-10,13H,8H2,1-3H3
InChIKeyJPYRFDSJEPQBQF-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.01
Rot. Bonds4

About 3-methyl-2-[(3-methylphenyl)methyl]butanal

3-methyl-2-[(3-methylphenyl)methyl]butanal (PubChem CID 83829594) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylphenyl)methyl]butanal.

Molecular Properties

Compound Name3-methyl-2-[(3-methylphenyl)methyl]butanal
PubChem CID83829594
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-methyl-2-[(3-methylphenyl)methyl]butanal
SMILESCc1cccc(CC(C=O)C(C)C)c1
InChIInChI=1S/C13H18O/c1-10(2)13(9-14)8-12-6-4-5-11(3)7-12/h4-7,9-10,13H,8H2,1-3H3
InChIKeyJPYRFDSJEPQBQF-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.01
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

(2S)-2-benzyl-3-methylbutanal
CID 12021275
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
2-amino-3-(3-methylphenyl)propanal
CID 82415099
1-(2-isocyanatopropyl)-3-methylbenzene
CID 55268811
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
CID 174264624
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
4-methyl-5-(3-methylphenyl)pent-1-en-1-ol
CID 174388605
(3R)-3-methyl-4-(3-methylphenyl)butanoate
CID 6954497

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylphenyl)methyl]butanal?
The IUPAC name of 3-methyl-2-[(3-methylphenyl)methyl]butanal (CID 83829594) is 3-methyl-2-[(3-methylphenyl)methyl]butanal.
What is the SMILES notation for 3-methyl-2-[(3-methylphenyl)methyl]butanal?
The canonical SMILES for 3-methyl-2-[(3-methylphenyl)methyl]butanal is Cc1cccc(CC(C=O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[(3-methylphenyl)methyl]butanal?
The InChIKey is JPYRFDSJEPQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(2)13(9-14)8-12-6-4-5-11(3)7-12/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 3-methyl-2-[(3-methylphenyl)methyl]butanal?
3-methyl-2-[(3-methylphenyl)methyl]butanal has a molecular weight of 190.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylphenyl)methyl]butanal is sourced from PubChem (CID 83829594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).