3,4,5-tris(hydroxymethyl)benzaldehyde

C10H12O4 — CID 89137549

IUPAC3,4,5-tris(hydroxymethyl)benzaldehyde
SMILESO=Cc1cc(CO)c(CO)c(CO)c1
InChIInChI=1S/C10H12O4/c11-3-7-1-8(4-12)10(6-14)9(2-7)5-13/h1-3,12-14H,4-6H2
InChIKeyGLILMFLSLKJYFM-UHFFFAOYSA-N
MW196.20 g/mol
LogP-0.02
Rot. Bonds4

About 3,4,5-tris(hydroxymethyl)benzaldehyde

3,4,5-tris(hydroxymethyl)benzaldehyde (PubChem CID 89137549) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3,4,5-tris(hydroxymethyl)benzaldehyde.

Molecular Properties

Compound Name3,4,5-tris(hydroxymethyl)benzaldehyde
PubChem CID89137549
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3,4,5-tris(hydroxymethyl)benzaldehyde
SMILESO=Cc1cc(CO)c(CO)c(CO)c1
InChIInChI=1S/C10H12O4/c11-3-7-1-8(4-12)10(6-14)9(2-7)5-13/h1-3,12-14H,4-6H2
InChIKeyGLILMFLSLKJYFM-UHFFFAOYSA-N
XLogP-0.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyromellitic Acid
CID 6961
Trimellitic acid
CID 10708
3,4-Dimethylbenzoic acid
CID 12073
2,4,6-Trimethylbenzoic acid
CID 10194
1,2,3-Benzenetricarboxylic acid
CID 11288
4-Methylphthalic acid
CID 20310
Benzenepentacarboxylic Acid
CID 15314
2,4,5-Trimethylbenzoic Acid
CID 10714
2,3,5,6-Tetramethylbenzoic acid
CID 17452
2,5-Dimethylbenzoic acid
CID 11892
2,4-Dimethylbenzoic acid
CID 11897
2-(Hydroxymethyl)anthraquinone
CID 87014

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(hydroxymethyl)benzaldehyde?
The IUPAC name of 3,4,5-tris(hydroxymethyl)benzaldehyde (CID 89137549) is 3,4,5-tris(hydroxymethyl)benzaldehyde.
What is the SMILES notation for 3,4,5-tris(hydroxymethyl)benzaldehyde?
The canonical SMILES for 3,4,5-tris(hydroxymethyl)benzaldehyde is O=Cc1cc(CO)c(CO)c(CO)c1.
What is the InChIKey of 3,4,5-tris(hydroxymethyl)benzaldehyde?
The InChIKey is GLILMFLSLKJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-3-7-1-8(4-12)10(6-14)9(2-7)5-13/h1-3,12-14H,4-6H2.
What are the key properties of 3,4,5-tris(hydroxymethyl)benzaldehyde?
3,4,5-tris(hydroxymethyl)benzaldehyde has a molecular weight of 196.20 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(hydroxymethyl)benzaldehyde is sourced from PubChem (CID 89137549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).