3-(5-methyl-2-propan-2-ylphenyl)propanal

C13H18O — CID 143556879

IUPAC3-(5-methyl-2-propan-2-ylphenyl)propanal
SMILESCc1ccc(C(C)C)c(CCC=O)c1
InChIInChI=1S/C13H18O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h6-10H,4-5H2,1-3H3
InChIKeyMOLAKIRKWUNUKM-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.25
Rot. Bonds4

About 3-(5-methyl-2-propan-2-ylphenyl)propanal

3-(5-methyl-2-propan-2-ylphenyl)propanal (PubChem CID 143556879) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenyl)propanal
PubChem CID143556879
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-(5-methyl-2-propan-2-ylphenyl)propanal
SMILESCc1ccc(C(C)C)c(CCC=O)c1
InChIInChI=1S/C13H18O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h6-10H,4-5H2,1-3H3
InChIKeyMOLAKIRKWUNUKM-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
CID 101075758
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699
3-(5-methyl-2-piperidin-1-ylphenyl)propanal
CID 117335122
1-[2-(2-hydroxyethyl)-4-methylphenyl]ethanol
CID 23401794
3-[2-(difluoromethyl)-5-methoxyphenyl]propanal
CID 117305190
3-(3-bromo-2,5-dimethylphenyl)propanal
CID 117354306
3-(3-phenyl-4-propan-2-ylphenyl)propanal
CID 117384463
3-[4-(difluoromethyl)-3-ethylphenyl]propanal
CID 118801356
2-(2-ethyl-4-methylphenyl)acetaldehyde
CID 88578467
2-(2-ethyl-5-methylphenyl)acetaldehyde;hydrofluoride
CID 167684728
3-(3-bromo-2-fluoro-5-methylphenyl)propanal
CID 117363986

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylphenyl)propanal?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenyl)propanal (CID 143556879) is 3-(5-methyl-2-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenyl)propanal is Cc1ccc(C(C)C)c(CCC=O)c1.
What is the InChIKey of 3-(5-methyl-2-propan-2-ylphenyl)propanal?
The InChIKey is MOLAKIRKWUNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(2)13-7-6-11(3)9-12(13)5-4-8-14/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-(5-methyl-2-propan-2-ylphenyl)propanal?
3-(5-methyl-2-propan-2-ylphenyl)propanal has a molecular weight of 190.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylphenyl)propanal is sourced from PubChem (CID 143556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).