(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid

C12H20O8 — CID 22903091

IUPAC(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid
SMILESCC(O)(CO)C/C(C(=O)O)=C(\CC(C)(O)CO)C(=O)O
InChIInChI=1S/C12H20O8/c1-11(19,5-13)3-7(9(15)16)8(10(17)18)4-12(2,20)6-14/h13-14,19-20H,3-6H2,1-2H3,(H,15,16)(H,17,18)/b8-7-
InChIKeyQICVBQVXTUMNMO-FPLPWBNLSA-N
MW292.28 g/mol
LogP-1.28
Rot. Bonds8

About (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid

(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid (PubChem CID 22903091) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid
PubChem CID22903091
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid
SMILESCC(O)(CO)C/C(C(=O)O)=C(\CC(C)(O)CO)C(=O)O
InChIInChI=1S/C12H20O8/c1-11(19,5-13)3-7(9(15)16)8(10(17)18)4-12(2,20)6-14/h13-14,19-20H,3-6H2,1-2H3,(H,15,16)(H,17,18)/b8-7-
InChIKeyQICVBQVXTUMNMO-FPLPWBNLSA-N
XLogP-1.28
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid (CID 22903091) is (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid is CC(O)(CO)C/C(C(=O)O)=C(\CC(C)(O)CO)C(=O)O.
What is the InChIKey of (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid?
The InChIKey is QICVBQVXTUMNMO-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O8/c1-11(19,5-13)3-7(9(15)16)8(10(17)18)4-12(2,20)6-14/h13-14,19-20H,3-6H2,1-2H3,(H,15,16)(H,17,18)/b8-7-.
What are the key properties of (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid?
(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid has a molecular weight of 292.28 g/mol, XLogP of -1.28, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid is sourced from PubChem (CID 22903091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).