2-hydroxyhexanedial

C6H10O3 — CID 8845

IUPAC2-hydroxyhexanedial
SMILESO=CCCCC(O)C=O
InChIInChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2
InChIKeyWWMIMRADNBGDHP-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.08
Rot. Bonds5

About 2-hydroxyhexanedial

2-hydroxyhexanedial (PubChem CID 8845) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-hydroxyhexanedial.

Molecular Properties

Compound Name2-hydroxyhexanedial
PubChem CID8845
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-hydroxyhexanedial
SMILESO=CCCCC(O)C=O
InChIInChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2
InChIKeyWWMIMRADNBGDHP-UHFFFAOYSA-N
XLogP-0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexanedial?
The IUPAC name of 2-hydroxyhexanedial (CID 8845) is 2-hydroxyhexanedial.
What is the SMILES notation for 2-hydroxyhexanedial?
The canonical SMILES for 2-hydroxyhexanedial is O=CCCCC(O)C=O.
What is the InChIKey of 2-hydroxyhexanedial?
The InChIKey is WWMIMRADNBGDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2.
What are the key properties of 2-hydroxyhexanedial?
2-hydroxyhexanedial has a molecular weight of 130.14 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexanedial is sourced from PubChem (CID 8845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).