[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate

C8H12O5 — CID 87645185

IUPAC[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H](C=O)[C@H](O)CO
InChIInChI=1S/C8H12O5/c1-5(2)8(12)13-7(4-10)6(11)3-9/h4,6-7,9,11H,1,3H2,2H3/t6-,7-/m1/s1
InChIKeyUVIKESNWMIXTKU-RNFRBKRXSA-N
MW188.18 g/mol
LogP-0.97
Rot. Bonds5

About [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate

[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate (PubChem CID 87645185) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
PubChem CID87645185
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H](C=O)[C@H](O)CO
InChIInChI=1S/C8H12O5/c1-5(2)8(12)13-7(4-10)6(11)3-9/h4,6-7,9,11H,1,3H2,2H3/t6-,7-/m1/s1
InChIKeyUVIKESNWMIXTKU-RNFRBKRXSA-N
XLogP-0.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
CID 87644418
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
1,2,4-trihydroxybutyl 2-methylprop-2-enoate
CID 22605120

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate (CID 87645185) is [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H](C=O)[C@H](O)CO.
What is the InChIKey of [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is UVIKESNWMIXTKU-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(2)8(12)13-7(4-10)6(11)3-9/h4,6-7,9,11H,1,3H2,2H3/t6-,7-/m1/s1.
What are the key properties of [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate?
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 188.18 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 87645185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).