(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid

C8H10O5 — CID 174396673

IUPAC(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid
SMILESC=CCC(O)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-6(9)5(8(12)13)4-7(10)11/h2,4,6,9H,1,3H2,(H,10,11)(H,12,13)/b5-4-
InChIKeyZBFUIDNITPPGDL-PLNGDYQASA-N
MW186.16 g/mol
LogP0.02
Rot. Bonds5

About (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid

(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid (PubChem CID 174396673) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid
PubChem CID174396673
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid
SMILESC=CCC(O)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-3-6(9)5(8(12)13)4-7(10)11/h2,4,6,9H,1,3H2,(H,10,11)(H,12,13)/b5-4-
InChIKeyZBFUIDNITPPGDL-PLNGDYQASA-N
XLogP0.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid (CID 174396673) is (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid is C=CCC(O)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid?
The InChIKey is ZBFUIDNITPPGDL-PLNGDYQASA-N. The full InChI is InChI=1S/C8H10O5/c1-2-3-6(9)5(8(12)13)4-7(10)11/h2,4,6,9H,1,3H2,(H,10,11)(H,12,13)/b5-4-.
What are the key properties of (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid?
(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid is sourced from PubChem (CID 174396673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).