2,2-dihydroxyhexanal

C6H12O3 — CID 19733900

IUPAC2,2-dihydroxyhexanal
SMILESCCCCC(O)(O)C=O
InChIInChI=1S/C6H12O3/c1-2-3-4-6(8,9)5-7/h5,8-9H,2-4H2,1H3
InChIKeyBFXBNZUCXPDXBB-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.06
Rot. Bonds4

About 2,2-dihydroxyhexanal

2,2-dihydroxyhexanal (PubChem CID 19733900) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2,2-dihydroxyhexanal.

Molecular Properties

Compound Name2,2-dihydroxyhexanal
PubChem CID19733900
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2,2-dihydroxyhexanal
SMILESCCCCC(O)(O)C=O
InChIInChI=1S/C6H12O3/c1-2-3-4-6(8,9)5-7/h5,8-9H,2-4H2,1H3
InChIKeyBFXBNZUCXPDXBB-UHFFFAOYSA-N
XLogP0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyhexanal?
The IUPAC name of 2,2-dihydroxyhexanal (CID 19733900) is 2,2-dihydroxyhexanal.
What is the SMILES notation for 2,2-dihydroxyhexanal?
The canonical SMILES for 2,2-dihydroxyhexanal is CCCCC(O)(O)C=O.
What is the InChIKey of 2,2-dihydroxyhexanal?
The InChIKey is BFXBNZUCXPDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-3-4-6(8,9)5-7/h5,8-9H,2-4H2,1H3.
What are the key properties of 2,2-dihydroxyhexanal?
2,2-dihydroxyhexanal has a molecular weight of 132.16 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyhexanal is sourced from PubChem (CID 19733900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).