4-(2,2-dihydroxyethyl)benzaldehyde

C9H10O3 — CID 20644922

IUPAC4-(2,2-dihydroxyethyl)benzaldehyde
SMILESO=Cc1ccc(CC(O)O)cc1
InChIInChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,6,9,11-12H,5H2
InChIKeyIZHYRMLIKHCIOA-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.35
Rot. Bonds3

About 4-(2,2-dihydroxyethyl)benzaldehyde

4-(2,2-dihydroxyethyl)benzaldehyde (PubChem CID 20644922) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(2,2-dihydroxyethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-dihydroxyethyl)benzaldehyde
PubChem CID20644922
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-(2,2-dihydroxyethyl)benzaldehyde
SMILESO=Cc1ccc(CC(O)O)cc1
InChIInChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,6,9,11-12H,5H2
InChIKeyIZHYRMLIKHCIOA-UHFFFAOYSA-N
XLogP0.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-(2,3-dichloropropyl)benzaldehyde
CID 87468753
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
(2S)-3-[4-[(4-formylphenyl)methyl]phenyl]-2-(methylamino)propanoic acid
CID 87405104
2-(4-bromophenyl)ethane-1,1-diol
CID 54153595
4-(2,2-dihydroxyethylamino)benzaldehyde
CID 141051359
(4-formylphenyl)methylphosphonous acid
CID 126604382
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
4-(3-aminopropyl)benzaldehyde;propan-2-ol
CID 19825248
N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide
CID 20700642
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dihydroxyethyl)benzaldehyde?
The IUPAC name of 4-(2,2-dihydroxyethyl)benzaldehyde (CID 20644922) is 4-(2,2-dihydroxyethyl)benzaldehyde.
What is the SMILES notation for 4-(2,2-dihydroxyethyl)benzaldehyde?
The canonical SMILES for 4-(2,2-dihydroxyethyl)benzaldehyde is O=Cc1ccc(CC(O)O)cc1.
What is the InChIKey of 4-(2,2-dihydroxyethyl)benzaldehyde?
The InChIKey is IZHYRMLIKHCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,6,9,11-12H,5H2.
What are the key properties of 4-(2,2-dihydroxyethyl)benzaldehyde?
4-(2,2-dihydroxyethyl)benzaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dihydroxyethyl)benzaldehyde is sourced from PubChem (CID 20644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).