2-hydroxy-2,5-dimethylhexanedial

C8H14O3 — CID 23410

IUPAC2-hydroxy-2,5-dimethylhexanedial
SMILESCC(C=O)CCC(C)(O)C=O
InChIInChI=1S/C8H14O3/c1-7(5-9)3-4-8(2,11)6-10/h5-7,11H,3-4H2,1-2H3
InChIKeyJOOQERIABREPQT-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.55
Rot. Bonds5

About 2-hydroxy-2,5-dimethylhexanedial

2-hydroxy-2,5-dimethylhexanedial (PubChem CID 23410) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-hydroxy-2,5-dimethylhexanedial.

Molecular Properties

Compound Name2-hydroxy-2,5-dimethylhexanedial
PubChem CID23410
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-hydroxy-2,5-dimethylhexanedial
SMILESCC(C=O)CCC(C)(O)C=O
InChIInChI=1S/C8H14O3/c1-7(5-9)3-4-8(2,11)6-10/h5-7,11H,3-4H2,1-2H3
InChIKeyJOOQERIABREPQT-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
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-hydroxy-2,5-dimethylhexanedial?
The IUPAC name of 2-hydroxy-2,5-dimethylhexanedial (CID 23410) is 2-hydroxy-2,5-dimethylhexanedial.
What is the SMILES notation for 2-hydroxy-2,5-dimethylhexanedial?
The canonical SMILES for 2-hydroxy-2,5-dimethylhexanedial is CC(C=O)CCC(C)(O)C=O.
What is the InChIKey of 2-hydroxy-2,5-dimethylhexanedial?
The InChIKey is JOOQERIABREPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(5-9)3-4-8(2,11)6-10/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 2-hydroxy-2,5-dimethylhexanedial?
2-hydroxy-2,5-dimethylhexanedial has a molecular weight of 158.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,5-dimethylhexanedial is sourced from PubChem (CID 23410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).