3,5-dihydroxyhexanal

C6H12O3 — CID 22278468

IUPAC3,5-dihydroxyhexanal
SMILESCC(O)CC(O)CC=O
InChIInChI=1S/C6H12O3/c1-5(8)4-6(9)2-3-7/h3,5-6,8-9H,2,4H2,1H3
InChIKeyYBMBQBQEIDNATH-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.29
Rot. Bonds4

About 3,5-dihydroxyhexanal

3,5-dihydroxyhexanal (PubChem CID 22278468) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3,5-dihydroxyhexanal.

Molecular Properties

Compound Name3,5-dihydroxyhexanal
PubChem CID22278468
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3,5-dihydroxyhexanal
SMILESCC(O)CC(O)CC=O
InChIInChI=1S/C6H12O3/c1-5(8)4-6(9)2-3-7/h3,5-6,8-9H,2,4H2,1H3
InChIKeyYBMBQBQEIDNATH-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
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 3,5-dihydroxyhexanal?
The IUPAC name of 3,5-dihydroxyhexanal (CID 22278468) is 3,5-dihydroxyhexanal.
What is the SMILES notation for 3,5-dihydroxyhexanal?
The canonical SMILES for 3,5-dihydroxyhexanal is CC(O)CC(O)CC=O.
What is the InChIKey of 3,5-dihydroxyhexanal?
The InChIKey is YBMBQBQEIDNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(8)4-6(9)2-3-7/h3,5-6,8-9H,2,4H2,1H3.
What are the key properties of 3,5-dihydroxyhexanal?
3,5-dihydroxyhexanal has a molecular weight of 132.16 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxyhexanal is sourced from PubChem (CID 22278468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).