(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate

C12H18O8-2 — CID 22903090

IUPAC(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate
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)/p-2/b8-7-
InChIKeyQICVBQVXTUMNMO-FPLPWBNLSA-L
MW290.27 g/mol
LogP-3.95
Rot. Bonds8

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

(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate (PubChem CID 22903090) has the molecular formula C12H18O8-2 and a molecular weight of 290.27 g/mol. Its IUPAC name is (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Name(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate
PubChem CID22903090
Molecular FormulaC12H18O8-2
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate
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)/p-2/b8-7-
InChIKeyQICVBQVXTUMNMO-FPLPWBNLSA-L
XLogP-3.95
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-3.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-enedioate?
The IUPAC name of (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate (CID 22903090) is (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate.
What is the SMILES notation for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate?
The canonical SMILES for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate 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-enedioate?
The InChIKey is QICVBQVXTUMNMO-FPLPWBNLSA-L. 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)/p-2/b8-7-.
What are the key properties of (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate?
(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate has a molecular weight of 290.27 g/mol, XLogP of -3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 22903090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).