3-[cyclobutyl(hydroxy)methyl]benzaldehyde

C12H14O2 — CID 115018179

IUPAC3-[cyclobutyl(hydroxy)methyl]benzaldehyde
SMILESO=Cc1cccc(C(O)C2CCC2)c1
InChIInChI=1S/C12H14O2/c13-8-9-3-1-6-11(7-9)12(14)10-4-2-5-10/h1,3,6-8,10,12,14H,2,4-5H2
InChIKeyDGXIAGFNQRWYSH-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.33
Rot. Bonds3

About 3-[cyclobutyl(hydroxy)methyl]benzaldehyde

3-[cyclobutyl(hydroxy)methyl]benzaldehyde (PubChem CID 115018179) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-[cyclobutyl(hydroxy)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[cyclobutyl(hydroxy)methyl]benzaldehyde
PubChem CID115018179
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-[cyclobutyl(hydroxy)methyl]benzaldehyde
SMILESO=Cc1cccc(C(O)C2CCC2)c1
InChIInChI=1S/C12H14O2/c13-8-9-3-1-6-11(7-9)12(14)10-4-2-5-10/h1,3,6-8,10,12,14H,2,4-5H2
InChIKeyDGXIAGFNQRWYSH-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.33
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-[cyclopentyl(fluoro)methyl]benzaldehyde
CID 115024667
(3-aminophenyl)-cyclobutylmethanol
CID 105437114
2-cyclopropyl-2-(3-formylphenyl)acetamide
CID 90105867
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
(3-cyclobutylphenyl)-cyclopropylmethanol
CID 114601273
3-(1-piperidin-3-ylethyl)benzaldehyde
CID 115030279
(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
(R)-cycloheptyl(phenyl)methanol
CID 94502427
3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
cyclohexyl-[3-(dimethylamino)phenyl]methanol
CID 105100536

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl(hydroxy)methyl]benzaldehyde?
The IUPAC name of 3-[cyclobutyl(hydroxy)methyl]benzaldehyde (CID 115018179) is 3-[cyclobutyl(hydroxy)methyl]benzaldehyde.
What is the SMILES notation for 3-[cyclobutyl(hydroxy)methyl]benzaldehyde?
The canonical SMILES for 3-[cyclobutyl(hydroxy)methyl]benzaldehyde is O=Cc1cccc(C(O)C2CCC2)c1.
What is the InChIKey of 3-[cyclobutyl(hydroxy)methyl]benzaldehyde?
The InChIKey is DGXIAGFNQRWYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c13-8-9-3-1-6-11(7-9)12(14)10-4-2-5-10/h1,3,6-8,10,12,14H,2,4-5H2.
What are the key properties of 3-[cyclobutyl(hydroxy)methyl]benzaldehyde?
3-[cyclobutyl(hydroxy)methyl]benzaldehyde has a molecular weight of 190.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl(hydroxy)methyl]benzaldehyde is sourced from PubChem (CID 115018179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).