bis(propane-1,1,1-triol);tris(prop-2-enoic acid)

C15H28O12 — CID 160840760

IUPACbis(propane-1,1,1-triol);tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(O)(O)O.CCC(O)(O)O
InChIInChI=1S/2C3H8O3.3C3H4O2/c2*1-2-3(4,5)6;3*1-2-3(4)5/h2*4-6H,2H2,1H3;3*2H,1H2,(H,4,5)
InChIKeySHZNEOBKXYXBJP-UHFFFAOYSA-N
MW400.38 g/mol
LogP-1.17
Rot. Bonds5

About bis(propane-1,1,1-triol);tris(prop-2-enoic acid)

bis(propane-1,1,1-triol);tris(prop-2-enoic acid) (PubChem CID 160840760) has the molecular formula C15H28O12 and a molecular weight of 400.38 g/mol. Its IUPAC name is bis(propane-1,1,1-triol);tris(prop-2-enoic acid).

Molecular Properties

Compound Namebis(propane-1,1,1-triol);tris(prop-2-enoic acid)
PubChem CID160840760
Molecular FormulaC15H28O12
Molecular Weight400.38 g/mol
Exact Mass400.16
IUPAC Namebis(propane-1,1,1-triol);tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(O)(O)O.CCC(O)(O)O
InChIInChI=1S/2C3H8O3.3C3H4O2/c2*1-2-3(4,5)6;3*1-2-3(4)5/h2*4-6H,2H2,1H3;3*2H,1H2,(H,4,5)
InChIKeySHZNEOBKXYXBJP-UHFFFAOYSA-N
XLogP-1.17
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 5-1.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
ethanol;prop-2-enoic acid
CID 159350313
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CID 159443056
chloromethane;chromium;prop-2-enoic acid
CID 174311629
CID 6330352
CID 6330352
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
methanol;prop-2-enoic acid
CID 159043362
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
carbamic acid;formaldehyde;propane-1,1,1-triol
CID 173133385
4-ethylhexane-1,4-diol;prop-2-enoic acid
CID 159668445
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427

Frequently Asked Questions

What is the IUPAC name of bis(propane-1,1,1-triol);tris(prop-2-enoic acid)?
The IUPAC name of bis(propane-1,1,1-triol);tris(prop-2-enoic acid) (CID 160840760) is bis(propane-1,1,1-triol);tris(prop-2-enoic acid).
What is the SMILES notation for bis(propane-1,1,1-triol);tris(prop-2-enoic acid)?
The canonical SMILES for bis(propane-1,1,1-triol);tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(O)(O)O.CCC(O)(O)O.
What is the InChIKey of bis(propane-1,1,1-triol);tris(prop-2-enoic acid)?
The InChIKey is SHZNEOBKXYXBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O3.3C3H4O2/c2*1-2-3(4,5)6;3*1-2-3(4)5/h2*4-6H,2H2,1H3;3*2H,1H2,(H,4,5).
What are the key properties of bis(propane-1,1,1-triol);tris(prop-2-enoic acid)?
bis(propane-1,1,1-triol);tris(prop-2-enoic acid) has a molecular weight of 400.38 g/mol, XLogP of -1.17, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propane-1,1,1-triol);tris(prop-2-enoic acid) is sourced from PubChem (CID 160840760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).