2,4-dihydroxy-3,6-dimethylbenzaldehyde

C9H10O3 — CID 596811

IUPAC2,4-dihydroxy-3,6-dimethylbenzaldehyde
SMILESCc1cc(O)c(C)c(O)c1C=O
InChIInChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
InChIKeyXOAAGSCMGLMPKG-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.53
Rot. Bonds1

About 2,4-dihydroxy-3,6-dimethylbenzaldehyde

2,4-dihydroxy-3,6-dimethylbenzaldehyde (PubChem CID 596811) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,4-dihydroxy-3,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3,6-dimethylbenzaldehyde
PubChem CID596811
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,4-dihydroxy-3,6-dimethylbenzaldehyde
SMILESCc1cc(O)c(C)c(O)c1C=O
InChIInChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
InChIKeyXOAAGSCMGLMPKG-UHFFFAOYSA-N
XLogP1.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,6-dimethylbenzaldehyde?
The IUPAC name of 2,4-dihydroxy-3,6-dimethylbenzaldehyde (CID 596811) is 2,4-dihydroxy-3,6-dimethylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3,6-dimethylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3,6-dimethylbenzaldehyde is Cc1cc(O)c(C)c(O)c1C=O.
What is the InChIKey of 2,4-dihydroxy-3,6-dimethylbenzaldehyde?
The InChIKey is XOAAGSCMGLMPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3.
What are the key properties of 2,4-dihydroxy-3,6-dimethylbenzaldehyde?
2,4-dihydroxy-3,6-dimethylbenzaldehyde has a molecular weight of 166.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,6-dimethylbenzaldehyde is sourced from PubChem (CID 596811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).