3-hydroxy-5-(hydroxymethyl)phthalaldehyde

C9H8O4 — CID 166810861

IUPAC3-hydroxy-5-(hydroxymethyl)phthalaldehyde
SMILESO=Cc1cc(CO)cc(O)c1C=O
InChIInChI=1S/C9H8O4/c10-3-6-1-7(4-11)8(5-12)9(13)2-6/h1-2,4-5,10,13H,3H2
InChIKeyXEAKMUCPIXMHDE-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.51
Rot. Bonds3

About 3-hydroxy-5-(hydroxymethyl)phthalaldehyde

3-hydroxy-5-(hydroxymethyl)phthalaldehyde (PubChem CID 166810861) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-hydroxy-5-(hydroxymethyl)phthalaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-(hydroxymethyl)phthalaldehyde
PubChem CID166810861
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-hydroxy-5-(hydroxymethyl)phthalaldehyde
SMILESO=Cc1cc(CO)cc(O)c1C=O
InChIInChI=1S/C9H8O4/c10-3-6-1-7(4-11)8(5-12)9(13)2-6/h1-2,4-5,10,13H,3H2
InChIKeyXEAKMUCPIXMHDE-UHFFFAOYSA-N
XLogP0.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(hydroxymethyl)benzaldehyde
CID 87583530
6-hydroxy-2,3,4-tris(hydroxymethyl)benzaldehyde
CID 88756887
6-(hydroxymethyl)-2-iodo-1-benzothiophene-4-carbaldehyde
CID 130827144
5-(difluoromethoxy)-3-hydroxyphthalaldehyde
CID 171027840
2-ethyl-5-(hydroxymethyl)benzaldehyde
CID 131311847
4-ethyl-2-hydroxy-6-methylbenzaldehyde
CID 150151746
actinium;2,4,6-trihydroxybenzaldehyde
CID 23534158
(4-formyl-3,5-dihydroxyphenyl)boronic acid
CID 171487300
4-(fluoromethyl)-2-hydroxybenzaldehyde
CID 88915997
4-(3-fluoroprop-2-enyl)-2-hydroxybenzaldehyde
CID 155682526
2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid
CID 15726674
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(hydroxymethyl)phthalaldehyde?
The IUPAC name of 3-hydroxy-5-(hydroxymethyl)phthalaldehyde (CID 166810861) is 3-hydroxy-5-(hydroxymethyl)phthalaldehyde.
What is the SMILES notation for 3-hydroxy-5-(hydroxymethyl)phthalaldehyde?
The canonical SMILES for 3-hydroxy-5-(hydroxymethyl)phthalaldehyde is O=Cc1cc(CO)cc(O)c1C=O.
What is the InChIKey of 3-hydroxy-5-(hydroxymethyl)phthalaldehyde?
The InChIKey is XEAKMUCPIXMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-3-6-1-7(4-11)8(5-12)9(13)2-6/h1-2,4-5,10,13H,3H2.
What are the key properties of 3-hydroxy-5-(hydroxymethyl)phthalaldehyde?
3-hydroxy-5-(hydroxymethyl)phthalaldehyde has a molecular weight of 180.16 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(hydroxymethyl)phthalaldehyde is sourced from PubChem (CID 166810861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).