(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid

C8H12O6 — CID 23312433

IUPAC(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
SMILESCC(O)/C(C(=O)O)=C(/C(=O)O)C(C)O
InChIInChI=1S/C8H12O6/c1-3(9)5(7(11)12)6(4(2)10)8(13)14/h3-4,9-10H,1-2H3,(H,11,12)(H,13,14)/b6-5-
InChIKeyVIPMPSLDZJIJRC-WAYWQWQTSA-N
MW204.18 g/mol
LogP-0.79
Rot. Bonds4

About (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid

(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid (PubChem CID 23312433) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
PubChem CID23312433
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
SMILESCC(O)/C(C(=O)O)=C(/C(=O)O)C(C)O
InChIInChI=1S/C8H12O6/c1-3(9)5(7(11)12)6(4(2)10)8(13)14/h3-4,9-10H,1-2H3,(H,11,12)(H,13,14)/b6-5-
InChIKeyVIPMPSLDZJIJRC-WAYWQWQTSA-N
XLogP-0.79
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropanoic acid
CID 87075455
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
bis(2-hydroxypropanoic acid);titanium
CID 173417954
CID 131877347
CID 131877347
calcium hexakis(2-hydroxypropanoic acid)
CID 162368187
2-hydroxypropanoic acid;mercury
CID 88512020
CID 123133976
CID 123133976
CID 11776805
CID 11776805
tetrakis(2-hydroxypropanoic acid);manganese
CID 167442579
CID 129137181
CID 129137181
2-hydroxypropanoic acid;tetrahydrate
CID 141343914
pentaheptacontacalcium;(2-hydroxypropanoic acid)
CID 173046474

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid (CID 23312433) is (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid is CC(O)/C(C(=O)O)=C(/C(=O)O)C(C)O.
What is the InChIKey of (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid?
The InChIKey is VIPMPSLDZJIJRC-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O6/c1-3(9)5(7(11)12)6(4(2)10)8(13)14/h3-4,9-10H,1-2H3,(H,11,12)(H,13,14)/b6-5-.
What are the key properties of (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid?
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid is sourced from PubChem (CID 23312433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).