2-(2,2-dimethylpropyl)benzaldehyde

C12H16O — CID 10103697

IUPAC2-(2,2-dimethylpropyl)benzaldehyde
SMILESCC(C)(C)Cc1ccccc1C=O
InChIInChI=1S/C12H16O/c1-12(2,3)8-10-6-4-5-7-11(10)9-13/h4-7,9H,8H2,1-3H3
InChIKeyHFMISRRUMILKSZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.09
Rot. Bonds2

About 2-(2,2-dimethylpropyl)benzaldehyde

2-(2,2-dimethylpropyl)benzaldehyde (PubChem CID 10103697) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)benzaldehyde.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)benzaldehyde
PubChem CID10103697
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(2,2-dimethylpropyl)benzaldehyde
SMILESCC(C)(C)Cc1ccccc1C=O
InChIInChI=1S/C12H16O/c1-12(2,3)8-10-6-4-5-7-11(10)9-13/h4-7,9H,8H2,1-3H3
InChIKeyHFMISRRUMILKSZ-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.09
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 2-(2,2-dimethylpropyl)benzaldehyde?
The IUPAC name of 2-(2,2-dimethylpropyl)benzaldehyde (CID 10103697) is 2-(2,2-dimethylpropyl)benzaldehyde.
What is the SMILES notation for 2-(2,2-dimethylpropyl)benzaldehyde?
The canonical SMILES for 2-(2,2-dimethylpropyl)benzaldehyde is CC(C)(C)Cc1ccccc1C=O.
What is the InChIKey of 2-(2,2-dimethylpropyl)benzaldehyde?
The InChIKey is HFMISRRUMILKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-12(2,3)8-10-6-4-5-7-11(10)9-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)benzaldehyde?
2-(2,2-dimethylpropyl)benzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)benzaldehyde is sourced from PubChem (CID 10103697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).