3-propan-2-ylbenzaldehyde

C10H12O — CID 520680

IUPAC3-propan-2-ylbenzaldehyde
SMILESCC(C)c1cccc(C=O)c1
InChIInChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
InChIKeyFFQXEFNKZVGJDI-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.62
Rot. Bonds2

About 3-propan-2-ylbenzaldehyde

3-propan-2-ylbenzaldehyde (PubChem CID 520680) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name3-propan-2-ylbenzaldehyde
PubChem CID520680
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3-propan-2-ylbenzaldehyde
SMILESCC(C)c1cccc(C=O)c1
InChIInChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
InChIKeyFFQXEFNKZVGJDI-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylbenzaldehyde?
The IUPAC name of 3-propan-2-ylbenzaldehyde (CID 520680) is 3-propan-2-ylbenzaldehyde.
What is the SMILES notation for 3-propan-2-ylbenzaldehyde?
The canonical SMILES for 3-propan-2-ylbenzaldehyde is CC(C)c1cccc(C=O)c1.
What is the InChIKey of 3-propan-2-ylbenzaldehyde?
The InChIKey is FFQXEFNKZVGJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3.
What are the key properties of 3-propan-2-ylbenzaldehyde?
3-propan-2-ylbenzaldehyde has a molecular weight of 148.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbenzaldehyde is sourced from PubChem (CID 520680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).