2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate

C8H17O4- — CID 86636728

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].CC(CO)(CO)CO
InChIInChI=1S/C5H12O3.C3H6O/c1-5(2-6,3-7)4-8;1-3(2)4/h6-8H,2-4H2,1H3;4H,1H2,2H3/p-1
InChIKeyZBQYMEMFIWLCCY-UHFFFAOYSA-M
MW177.22 g/mol
LogP-1.15
Rot. Bonds3

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate

2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate (PubChem CID 86636728) has the molecular formula C8H17O4- and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate
PubChem CID86636728
Molecular FormulaC8H17O4-
Molecular Weight177.22 g/mol
Exact Mass177.11
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].CC(CO)(CO)CO
InChIInChI=1S/C5H12O3.C3H6O/c1-5(2-6,3-7)4-8;1-3(2)4/h6-8H,2-4H2,1H3;4H,1H2,2H3/p-1
InChIKeyZBQYMEMFIWLCCY-UHFFFAOYSA-M
XLogP-1.15
TPSA83.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-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 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate (CID 86636728) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate is C=C(C)[O-].CC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate?
The InChIKey is ZBQYMEMFIWLCCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3.C3H6O/c1-5(2-6,3-7)4-8;1-3(2)4/h6-8H,2-4H2,1H3;4H,1H2,2H3/p-1.
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate has a molecular weight of 177.22 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;prop-1-en-2-olate is sourced from PubChem (CID 86636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).