2,6-bis(hydroxymethyl)benzaldehyde

C9H10O3 — CID 87930844

IUPAC2,6-bis(hydroxymethyl)benzaldehyde
SMILESO=Cc1c(CO)cccc1CO
InChIInChI=1S/C9H10O3/c10-4-7-2-1-3-8(5-11)9(7)6-12/h1-3,6,10-11H,4-5H2
InChIKeyCIFCERGQUDWSOZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.48
Rot. Bonds3

About 2,6-bis(hydroxymethyl)benzaldehyde

2,6-bis(hydroxymethyl)benzaldehyde (PubChem CID 87930844) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)benzaldehyde.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)benzaldehyde
PubChem CID87930844
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,6-bis(hydroxymethyl)benzaldehyde
SMILESO=Cc1c(CO)cccc1CO
InChIInChI=1S/C9H10O3/c10-4-7-2-1-3-8(5-11)9(7)6-12/h1-3,6,10-11H,4-5H2
InChIKeyCIFCERGQUDWSOZ-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-6-(hydroxymethyl)benzaldehyde
CID 169274886
2,4-bis(hydroxymethyl)furan-3-carbaldehyde
CID 123901349
[2-(hydroxymethyl)phenyl] formate
CID 54203489
2-(aminomethyl)-6-chlorobenzaldehyde
CID 174425171
1-[2-ethenyl-3-(hydroxymethyl)phenyl]ethanone
CID 161129842
2-hydroxy-3-(hydroxymethyl)naphthalene-1-carbaldehyde
CID 10584242
3-ethyl-2-(hydroxymethyl)benzaldehyde
CID 131495774
4-[2-(hydroxymethyl)phenyl]benzaldehyde
CID 1393999
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
2-methyl-6-(2-oxopropyl)benzaldehyde
CID 130792355
6-(hydroxymethyl)-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130914822
3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130901235

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)benzaldehyde?
The IUPAC name of 2,6-bis(hydroxymethyl)benzaldehyde (CID 87930844) is 2,6-bis(hydroxymethyl)benzaldehyde.
What is the SMILES notation for 2,6-bis(hydroxymethyl)benzaldehyde?
The canonical SMILES for 2,6-bis(hydroxymethyl)benzaldehyde is O=Cc1c(CO)cccc1CO.
What is the InChIKey of 2,6-bis(hydroxymethyl)benzaldehyde?
The InChIKey is CIFCERGQUDWSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-7-2-1-3-8(5-11)9(7)6-12/h1-3,6,10-11H,4-5H2.
What are the key properties of 2,6-bis(hydroxymethyl)benzaldehyde?
2,6-bis(hydroxymethyl)benzaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)benzaldehyde is sourced from PubChem (CID 87930844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).