benzoic acid;bis(propane-1,2,3-triol)

C27H34O12 — CID 68987923

IUPACbenzoic acid;bis(propane-1,2,3-triol)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C7H6O2.2C3H8O3/c3*8-7(9)6-4-2-1-3-5-6;2*4-1-3(6)2-5/h3*1-5H,(H,8,9);2*3-6H,1-2H2
InChIKeyUOQMIPKXYVULBY-UHFFFAOYSA-N
MW550.56 g/mol
LogP0.82
Rot. Bonds7

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

benzoic acid;bis(propane-1,2,3-triol) (PubChem CID 68987923) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is benzoic acid;bis(propane-1,2,3-triol).

Molecular Properties

Compound Namebenzoic acid;bis(propane-1,2,3-triol)
PubChem CID68987923
Molecular FormulaC27H34O12
Molecular Weight550.56 g/mol
Exact Mass550.21
IUPAC Namebenzoic acid;bis(propane-1,2,3-triol)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC(O)CO.OCC(O)CO
InChIInChI=1S/3C7H6O2.2C3H8O3/c3*8-7(9)6-4-2-1-3-5-6;2*4-1-3(6)2-5/h3*1-5H,(H,8,9);2*3-6H,1-2H2
InChIKeyUOQMIPKXYVULBY-UHFFFAOYSA-N
XLogP0.82
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 50.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(propane-1,2,3-triol)?
The IUPAC name of benzoic acid;bis(propane-1,2,3-triol) (CID 68987923) is benzoic acid;bis(propane-1,2,3-triol).
What is the SMILES notation for benzoic acid;bis(propane-1,2,3-triol)?
The canonical SMILES for benzoic acid;bis(propane-1,2,3-triol) is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC(O)CO.OCC(O)CO.
What is the InChIKey of benzoic acid;bis(propane-1,2,3-triol)?
The InChIKey is UOQMIPKXYVULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.2C3H8O3/c3*8-7(9)6-4-2-1-3-5-6;2*4-1-3(6)2-5/h3*1-5H,(H,8,9);2*3-6H,1-2H2.
What are the key properties of benzoic acid;bis(propane-1,2,3-triol)?
benzoic acid;bis(propane-1,2,3-triol) has a molecular weight of 550.56 g/mol, XLogP of 0.82, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(propane-1,2,3-triol) is sourced from PubChem (CID 68987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).