3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde

C7H6O3 — CID 169438397

IUPAC3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESO=C[13c]1[13cH][13c](O)[13cH][13c](O)[13cH]1
InChIInChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H/i1+1,2+1,3+1,5+1,6+1,7+1
InChIKeyHAQLHRYUDBKTJG-JTZKEMBVSA-N
MW144.08 g/mol
LogP0.91
Rot. Bonds1

About 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde

3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (PubChem CID 169438397) has the molecular formula C7H6O3 and a molecular weight of 144.08 g/mol. Its IUPAC name is 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
PubChem CID169438397
Molecular FormulaC7H6O3
Molecular Weight144.08 g/mol
Exact Mass144.05
IUPAC Name3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESO=C[13c]1[13cH][13c](O)[13cH][13c](O)[13cH]1
InChIInChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H/i1+1,2+1,3+1,5+1,6+1,7+1
InChIKeyHAQLHRYUDBKTJG-JTZKEMBVSA-N
XLogP0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.08
LogP ≤ 50.91
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

4-Hydroxybenzaldehyde
CID 126
3,5-Dihydroxybenzoic Acid
CID 7424
2,3,4-Trihydroxybenzaldehyde
CID 75064
3-Hydroxybenzaldehyde
CID 101
3,4,5-Trihydroxybenzaldehyde
CID 83651
2,4,6-Trihydroxybenzaldehyde
CID 68099
2,4-Dihydroxybenzaldehyde
CID 7213
Methyl 3,5-Dihydroxybenzoate
CID 75076
3',5'-Dihydroxyacetophenone
CID 103993
2,6-Dihydroxy-4-Methylbenzaldehyde
CID 458186
3,5-Dimethoxybenzaldehyde
CID 81747
3-Hydroxy-4-methylbenzaldehyde
CID 585182

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (CID 169438397) is 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is O=C[13c]1[13cH][13c](O)[13cH][13c](O)[13cH]1.
What is the InChIKey of 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The InChIKey is HAQLHRYUDBKTJG-JTZKEMBVSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H/i1+1,2+1,3+1,5+1,6+1,7+1.
What are the key properties of 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde has a molecular weight of 144.08 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 169438397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).