3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde

C12H16O2 — CID 115019110

IUPAC3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
SMILESCC(C)(C)C(O)c1cccc(C=O)c1
InChIInChI=1S/C12H16O2/c1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h4-8,11,14H,1-3H3
InChIKeyKDEJXRHUCDJQNK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.58
Rot. Bonds2

About 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde

3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde (PubChem CID 115019110) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde.

Molecular Properties

Compound Name3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
PubChem CID115019110
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
SMILESCC(C)(C)C(O)c1cccc(C=O)c1
InChIInChI=1S/C12H16O2/c1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h4-8,11,14H,1-3H3
InChIKeyKDEJXRHUCDJQNK-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
1-[3-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
CID 105096689
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
3-[(3-benzoylphenyl)-hydroxymethyl]benzaldehyde
CID 101432485
3-[cyclobutyl(hydroxy)methyl]benzaldehyde
CID 115018179
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde?
The IUPAC name of 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde (CID 115019110) is 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde.
What is the SMILES notation for 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde?
The canonical SMILES for 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde is CC(C)(C)C(O)c1cccc(C=O)c1.
What is the InChIKey of 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde?
The InChIKey is KDEJXRHUCDJQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,3)11(14)10-6-4-5-9(7-10)8-13/h4-8,11,14H,1-3H3.
What are the key properties of 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde?
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde is sourced from PubChem (CID 115019110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).