tris(propane-1,2-diol);terephthalic acid

C17H30O10 — CID 70477156

IUPACtris(propane-1,2-diol);terephthalic acid
SMILESCC(O)CO.CC(O)CO.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.3C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3*1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);3*3-5H,2H2,1H3
InChIKeyOAAWMXSKAOVEBV-UHFFFAOYSA-N
MW394.42 g/mol
LogP-0.84
Rot. Bonds5

About tris(propane-1,2-diol);terephthalic acid

tris(propane-1,2-diol);terephthalic acid (PubChem CID 70477156) has the molecular formula C17H30O10 and a molecular weight of 394.42 g/mol. Its IUPAC name is tris(propane-1,2-diol);terephthalic acid.

Molecular Properties

Compound Nametris(propane-1,2-diol);terephthalic acid
PubChem CID70477156
Molecular FormulaC17H30O10
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Nametris(propane-1,2-diol);terephthalic acid
SMILESCC(O)CO.CC(O)CO.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.3C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3*1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);3*3-5H,2H2,1H3
InChIKeyOAAWMXSKAOVEBV-UHFFFAOYSA-N
XLogP-0.84
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

propane-1,2-diol;prop-2-enoic acid;terephthalic acid
CID 157389848
ethane-1,1-diol;terephthalic acid
CID 68971815
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;terephthalic acid
CID 159288501
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
benzoic acid;butane-1,3-diol
CID 66626965
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
butanedioic acid;2-hydroxypropanoic acid;terephthalic acid
CID 174890321
propane-1,2-diol;pyridine-3-carboxylic acid
CID 159503029

Frequently Asked Questions

What is the IUPAC name of tris(propane-1,2-diol);terephthalic acid?
The IUPAC name of tris(propane-1,2-diol);terephthalic acid (CID 70477156) is tris(propane-1,2-diol);terephthalic acid.
What is the SMILES notation for tris(propane-1,2-diol);terephthalic acid?
The canonical SMILES for tris(propane-1,2-diol);terephthalic acid is CC(O)CO.CC(O)CO.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of tris(propane-1,2-diol);terephthalic acid?
The InChIKey is OAAWMXSKAOVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.3C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3*1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);3*3-5H,2H2,1H3.
What are the key properties of tris(propane-1,2-diol);terephthalic acid?
tris(propane-1,2-diol);terephthalic acid has a molecular weight of 394.42 g/mol, XLogP of -0.84, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propane-1,2-diol);terephthalic acid is sourced from PubChem (CID 70477156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).