2-methyl-5-(2-oxopropyl)benzaldehyde

C11H12O2 — CID 131034099

IUPAC2-methyl-5-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1ccc(C)c(C=O)c1
InChIInChI=1S/C11H12O2/c1-8-3-4-10(5-9(2)13)6-11(8)7-12/h3-4,6-7H,5H2,1-2H3
InChIKeyUSTISYVHTKGPLB-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.94
Rot. Bonds3

About 2-methyl-5-(2-oxopropyl)benzaldehyde

2-methyl-5-(2-oxopropyl)benzaldehyde (PubChem CID 131034099) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-methyl-5-(2-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-5-(2-oxopropyl)benzaldehyde
PubChem CID131034099
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-methyl-5-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1ccc(C)c(C=O)c1
InChIInChI=1S/C11H12O2/c1-8-3-4-10(5-9(2)13)6-11(8)7-12/h3-4,6-7H,5H2,1-2H3
InChIKeyUSTISYVHTKGPLB-UHFFFAOYSA-N
XLogP1.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-oxopropyl)benzaldehyde?
The IUPAC name of 2-methyl-5-(2-oxopropyl)benzaldehyde (CID 131034099) is 2-methyl-5-(2-oxopropyl)benzaldehyde.
What is the SMILES notation for 2-methyl-5-(2-oxopropyl)benzaldehyde?
The canonical SMILES for 2-methyl-5-(2-oxopropyl)benzaldehyde is CC(=O)Cc1ccc(C)c(C=O)c1.
What is the InChIKey of 2-methyl-5-(2-oxopropyl)benzaldehyde?
The InChIKey is USTISYVHTKGPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8-3-4-10(5-9(2)13)6-11(8)7-12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-methyl-5-(2-oxopropyl)benzaldehyde?
2-methyl-5-(2-oxopropyl)benzaldehyde has a molecular weight of 176.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-oxopropyl)benzaldehyde is sourced from PubChem (CID 131034099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).