(2R,3S)-2-hydroxy-3-methylbutanedial

C5H8O3 — CID 130749047

IUPAC(2R,3S)-2-hydroxy-3-methylbutanedial
SMILESC[C@H](C=O)[C@@H](O)C=O
InChIInChI=1S/C5H8O3/c1-4(2-6)5(8)3-7/h2-5,8H,1H3/t4-,5+/m1/s1
InChIKeyKEIJBEOTIBZIKV-UHNVWZDZSA-N
MW116.12 g/mol
LogP-0.62
Rot. Bonds3

About (2R,3S)-2-hydroxy-3-methylbutanedial

(2R,3S)-2-hydroxy-3-methylbutanedial (PubChem CID 130749047) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-methylbutanedial.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-methylbutanedial
PubChem CID130749047
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name(2R,3S)-2-hydroxy-3-methylbutanedial
SMILESC[C@H](C=O)[C@@H](O)C=O
InChIInChI=1S/C5H8O3/c1-4(2-6)5(8)3-7/h2-5,8H,1H3/t4-,5+/m1/s1
InChIKeyKEIJBEOTIBZIKV-UHNVWZDZSA-N
XLogP-0.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
3-hydroxy-2,5-dimethylheptanal
CID 87291844
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
CID 172832084
(2S,3R,4S,5R)-3-amino-2,4,5-trihydroxyhexanal
CID 12895615

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-methylbutanedial?
The IUPAC name of (2R,3S)-2-hydroxy-3-methylbutanedial (CID 130749047) is (2R,3S)-2-hydroxy-3-methylbutanedial.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-methylbutanedial?
The canonical SMILES for (2R,3S)-2-hydroxy-3-methylbutanedial is C[C@H](C=O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S)-2-hydroxy-3-methylbutanedial?
The InChIKey is KEIJBEOTIBZIKV-UHNVWZDZSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(2-6)5(8)3-7/h2-5,8H,1H3/t4-,5+/m1/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-methylbutanedial?
(2R,3S)-2-hydroxy-3-methylbutanedial has a molecular weight of 116.12 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-methylbutanedial is sourced from PubChem (CID 130749047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).