butanoate;bis(propane-1,2,3-triol)

C18H37O12-3 — CID 19376075

IUPACbutanoate;bis(propane-1,2,3-triol)
SMILESCCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C4H8O2.2C3H8O3/c3*1-2-3-4(5)6;2*4-1-3(6)2-5/h3*2-3H2,1H3,(H,5,6);2*3-6H,1-2H2/p-3
InChIKeyWERBHGDGUGFLMP-UHFFFAOYSA-K
MW445.48 g/mol
LogP-4.73
Rot. Bonds10

About butanoate;bis(propane-1,2,3-triol)

butanoate;bis(propane-1,2,3-triol) (PubChem CID 19376075) has the molecular formula C18H37O12-3 and a molecular weight of 445.48 g/mol. Its IUPAC name is butanoate;bis(propane-1,2,3-triol).

Molecular Properties

Compound Namebutanoate;bis(propane-1,2,3-triol)
PubChem CID19376075
Molecular FormulaC18H37O12-3
Molecular Weight445.48 g/mol
Exact Mass445.23
IUPAC Namebutanoate;bis(propane-1,2,3-triol)
SMILESCCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C4H8O2.2C3H8O3/c3*1-2-3-4(5)6;2*4-1-3(6)2-5/h3*2-3H2,1H3,(H,5,6);2*3-6H,1-2H2/p-3
InChIKeyWERBHGDGUGFLMP-UHFFFAOYSA-K
XLogP-4.73
TPSA241.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500445.48
LogP ≤ 5-4.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze butanoate;bis(propane-1,2,3-triol) with MolForge

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

Launch Full Analysis

Related Compounds

magnesium;bis(octadecanoate);bis(propane-1,2,3-triol)
CID 174863186
potassium;propane-1,2,3-triol;acetate
CID 23700856
butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
disodium;butanoate;hydroxide
CID 173219323

Frequently Asked Questions

What is the IUPAC name of butanoate;bis(propane-1,2,3-triol)?
The IUPAC name of butanoate;bis(propane-1,2,3-triol) (CID 19376075) is butanoate;bis(propane-1,2,3-triol).
What is the SMILES notation for butanoate;bis(propane-1,2,3-triol)?
The canonical SMILES for butanoate;bis(propane-1,2,3-triol) is CCCC(=O)[O-].CCCC(=O)[O-].CCCC(=O)[O-].OCC(O)CO.OCC(O)CO.
What is the InChIKey of butanoate;bis(propane-1,2,3-triol)?
The InChIKey is WERBHGDGUGFLMP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C4H8O2.2C3H8O3/c3*1-2-3-4(5)6;2*4-1-3(6)2-5/h3*2-3H2,1H3,(H,5,6);2*3-6H,1-2H2/p-3.
What are the key properties of butanoate;bis(propane-1,2,3-triol)?
butanoate;bis(propane-1,2,3-triol) has a molecular weight of 445.48 g/mol, XLogP of -4.73, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;bis(propane-1,2,3-triol) is sourced from PubChem (CID 19376075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).