3,3,4,5-tetrahydroxyhexanal

C6H12O5 — CID 153409795

IUPAC3,3,4,5-tetrahydroxyhexanal
SMILESCC(O)C(O)C(O)(O)CC=O
InChIInChI=1S/C6H12O5/c1-4(8)5(9)6(10,11)2-3-7/h3-5,8-11H,2H2,1H3
InChIKeyLCXSXZFHOPNDFQ-UHFFFAOYSA-N
MW164.16 g/mol
LogP-2.00
Rot. Bonds4

About 3,3,4,5-tetrahydroxyhexanal

3,3,4,5-tetrahydroxyhexanal (PubChem CID 153409795) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Name3,3,4,5-tetrahydroxyhexanal
PubChem CID153409795
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name3,3,4,5-tetrahydroxyhexanal
SMILESCC(O)C(O)C(O)(O)CC=O
InChIInChI=1S/C6H12O5/c1-4(8)5(9)6(10,11)2-3-7/h3-5,8-11H,2H2,1H3
InChIKeyLCXSXZFHOPNDFQ-UHFFFAOYSA-N
XLogP-2.00
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

(3R,4R,5R)-3-amino-4,5-dihydroxy-3-methylhexanal
CID 101409838
3,3,4,5-tetrahydroxypentanal
CID 142797222
2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
CID 130036048
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
3,3-dihydroxy-2-methylpentanal
CID 173361764
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 101194823
(3S,4R,5S)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 5461036
3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal
CID 114636600
4-methylheptane-2,3,4-triol
CID 158291327

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5-tetrahydroxyhexanal?
The IUPAC name of 3,3,4,5-tetrahydroxyhexanal (CID 153409795) is 3,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for 3,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for 3,3,4,5-tetrahydroxyhexanal is CC(O)C(O)C(O)(O)CC=O.
What is the InChIKey of 3,3,4,5-tetrahydroxyhexanal?
The InChIKey is LCXSXZFHOPNDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-4(8)5(9)6(10,11)2-3-7/h3-5,8-11H,2H2,1H3.
What are the key properties of 3,3,4,5-tetrahydroxyhexanal?
3,3,4,5-tetrahydroxyhexanal has a molecular weight of 164.16 g/mol, XLogP of -2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 153409795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).