2,3,4-trihydroxy-2-(hydroxymethyl)pentanal

C6H12O5 — CID 130036048

IUPAC2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
SMILESCC(O)C(O)C(O)(C=O)CO
InChIInChI=1S/C6H12O5/c1-4(9)5(10)6(11,2-7)3-8/h2,4-5,8-11H,3H2,1H3
InChIKeySLWMPTXQUJSLKT-UHFFFAOYSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds4

About 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal

2,3,4-trihydroxy-2-(hydroxymethyl)pentanal (PubChem CID 130036048) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal.

Molecular Properties

Compound Name2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
PubChem CID130036048
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
SMILESCC(O)C(O)C(O)(C=O)CO
InChIInChI=1S/C6H12O5/c1-4(9)5(10)6(11,2-7)3-8/h2,4-5,8-11H,3H2,1H3
InChIKeySLWMPTXQUJSLKT-UHFFFAOYSA-N
XLogP-2.35
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 ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
CID 141125604
3,3,4,5-tetrahydroxyhexanal
CID 153409795
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
CID 18920774
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(3R,4R,5R)-3-amino-4,5-dihydroxy-3-methylhexanal
CID 101409838
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
CID 162717045
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
2-(diethylamino)-3-hydroxy-2-methylpropanal
CID 91229666
(2R,3S,4R,5R)-2-formyl-2,3,4,5-tetrahydroxyhexanamide
CID 91313490
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal?
The IUPAC name of 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal (CID 130036048) is 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal.
What is the SMILES notation for 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal?
The canonical SMILES for 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal is CC(O)C(O)C(O)(C=O)CO.
What is the InChIKey of 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal?
The InChIKey is SLWMPTXQUJSLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-4(9)5(10)6(11,2-7)3-8/h2,4-5,8-11H,3H2,1H3.
What are the key properties of 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal?
2,3,4-trihydroxy-2-(hydroxymethyl)pentanal has a molecular weight of 164.16 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-2-(hydroxymethyl)pentanal is sourced from PubChem (CID 130036048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).