3-hydroxybut-1-en-2-olate

C4H7O2- — CID 176597384

IUPAC3-hydroxybut-1-en-2-olate
SMILESC=C([O-])C(C)O
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h4-6H,1H2,2H3/p-1
InChIKeyWTLYWPNEAZECAM-UHFFFAOYSA-M
MW87.10 g/mol
LogP-0.76
Rot. Bonds1

About 3-hydroxybut-1-en-2-olate

3-hydroxybut-1-en-2-olate (PubChem CID 176597384) has the molecular formula C4H7O2- and a molecular weight of 87.10 g/mol. Its IUPAC name is 3-hydroxybut-1-en-2-olate.

Molecular Properties

Compound Name3-hydroxybut-1-en-2-olate
PubChem CID176597384
Molecular FormulaC4H7O2-
Molecular Weight87.10 g/mol
Exact Mass87.05
IUPAC Name3-hydroxybut-1-en-2-olate
SMILESC=C([O-])C(C)O
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h4-6H,1H2,2H3/p-1
InChIKeyWTLYWPNEAZECAM-UHFFFAOYSA-M
XLogP-0.76
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.10
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-hydroxybut-1-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybut-1-en-2-olate?
The IUPAC name of 3-hydroxybut-1-en-2-olate (CID 176597384) is 3-hydroxybut-1-en-2-olate.
What is the SMILES notation for 3-hydroxybut-1-en-2-olate?
The canonical SMILES for 3-hydroxybut-1-en-2-olate is C=C([O-])C(C)O.
What is the InChIKey of 3-hydroxybut-1-en-2-olate?
The InChIKey is WTLYWPNEAZECAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2/c1-3(5)4(2)6/h4-6H,1H2,2H3/p-1.
What are the key properties of 3-hydroxybut-1-en-2-olate?
3-hydroxybut-1-en-2-olate has a molecular weight of 87.10 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybut-1-en-2-olate is sourced from PubChem (CID 176597384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).