(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid

C8H10O6 — CID 141160705

IUPAC(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)C1(O)C(=O)OCC1O
InChIInChI=1S/C8H10O6/c1-4(2-6(10)11)8(13)5(9)3-14-7(8)12/h2,5,9,13H,3H2,1H3,(H,10,11)/b4-2+
InChIKeyUICYOGKMDKUMEM-DUXPYHPUSA-N
MW202.16 g/mol
LogP-1.33
Rot. Bonds2

About (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid

(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid (PubChem CID 141160705) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid
PubChem CID141160705
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)C1(O)C(=O)OCC1O
InChIInChI=1S/C8H10O6/c1-4(2-6(10)11)8(13)5(9)3-14-7(8)12/h2,5,9,13H,3H2,1H3,(H,10,11)/b4-2+
InChIKeyUICYOGKMDKUMEM-DUXPYHPUSA-N
XLogP-1.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid (CID 141160705) is (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid is C/C(=C\C(=O)O)C1(O)C(=O)OCC1O.
What is the InChIKey of (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid?
The InChIKey is UICYOGKMDKUMEM-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H10O6/c1-4(2-6(10)11)8(13)5(9)3-14-7(8)12/h2,5,9,13H,3H2,1H3,(H,10,11)/b4-2+.
What are the key properties of (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid?
(E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid has a molecular weight of 202.16 g/mol, XLogP of -1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-2-oxooxolan-3-yl)but-2-enoic acid is sourced from PubChem (CID 141160705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).