bis(propane-1,1-diol);bis(propan-1-ol)

C12H32O6 — CID 159811925

IUPACbis(propane-1,1-diol);bis(propan-1-ol)
SMILESCCC(O)O.CCC(O)O.CCCO.CCCO
InChIInChI=1S/2C3H8O2.2C3H8O/c2*1-2-3(4)5;2*1-2-3-4/h2*3-5H,2H2,1H3;2*4H,2-3H2,1H3
InChIKeyNLDGGXJUNNGKMZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP0.19
Rot. Bonds4

About bis(propane-1,1-diol);bis(propan-1-ol)

bis(propane-1,1-diol);bis(propan-1-ol) (PubChem CID 159811925) has the molecular formula C12H32O6 and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(propane-1,1-diol);bis(propan-1-ol).

Molecular Properties

Compound Namebis(propane-1,1-diol);bis(propan-1-ol)
PubChem CID159811925
Molecular FormulaC12H32O6
Molecular Weight272.38 g/mol
Exact Mass272.22
IUPAC Namebis(propane-1,1-diol);bis(propan-1-ol)
SMILESCCC(O)O.CCC(O)O.CCCO.CCCO
InChIInChI=1S/2C3H8O2.2C3H8O/c2*1-2-3(4)5;2*1-2-3-4/h2*3-5H,2H2,1H3;2*4H,2-3H2,1H3
InChIKeyNLDGGXJUNNGKMZ-UHFFFAOYSA-N
XLogP0.19
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.38
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(propane-1,1-diol);bis(propan-1-ol) 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

butane-1,4-diol;propane-1,1-diol
CID 122480179
methane;propane-1,1-diol
CID 157390682
2-aminoethanol;propane-1,1-diol
CID 88518162
tetrakis(propan-1-ol);tetrakis(propan-2-ol);titanium
CID 87932046
methane;propan-1-ol;propan-2-ol
CID 159586175
molecular iodine;propane-1,1-diol
CID 141479363
propan-1-ol;hydroiodide
CID 126649388
propan-1-ol;sulfanide
CID 19710776
bis(propan-1-ol);yttrium
CID 20652670
phosphane;tris(propan-1-ol)
CID 172777513
nickel;propan-1-ol
CID 22476953
CID 6391766
CID 6391766

Frequently Asked Questions

What is the IUPAC name of bis(propane-1,1-diol);bis(propan-1-ol)?
The IUPAC name of bis(propane-1,1-diol);bis(propan-1-ol) (CID 159811925) is bis(propane-1,1-diol);bis(propan-1-ol).
What is the SMILES notation for bis(propane-1,1-diol);bis(propan-1-ol)?
The canonical SMILES for bis(propane-1,1-diol);bis(propan-1-ol) is CCC(O)O.CCC(O)O.CCCO.CCCO.
What is the InChIKey of bis(propane-1,1-diol);bis(propan-1-ol)?
The InChIKey is NLDGGXJUNNGKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O2.2C3H8O/c2*1-2-3(4)5;2*1-2-3-4/h2*3-5H,2H2,1H3;2*4H,2-3H2,1H3.
What are the key properties of bis(propane-1,1-diol);bis(propan-1-ol)?
bis(propane-1,1-diol);bis(propan-1-ol) has a molecular weight of 272.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propane-1,1-diol);bis(propan-1-ol) is sourced from PubChem (CID 159811925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).