propane-1,2-diol;prop-2-enoic acid;terephthalic acid

C14H18O8 — CID 157389848

IUPACpropane-1,2-diol;prop-2-enoic acid;terephthalic acid
SMILESC=CC(=O)O.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C3H8O2.C3H4O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(5)2-4;1-2-3(4)5/h1-4H,(H,9,10)(H,11,12);3-5H,2H2,1H3;2H,1H2,(H,4,5)
InChIKeyBLWIZRUNCGLNTD-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.70
Rot. Bonds4

About propane-1,2-diol;prop-2-enoic acid;terephthalic acid

propane-1,2-diol;prop-2-enoic acid;terephthalic acid (PubChem CID 157389848) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is propane-1,2-diol;prop-2-enoic acid;terephthalic acid.

Molecular Properties

Compound Namepropane-1,2-diol;prop-2-enoic acid;terephthalic acid
PubChem CID157389848
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namepropane-1,2-diol;prop-2-enoic acid;terephthalic acid
SMILESC=CC(=O)O.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C3H8O2.C3H4O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(5)2-4;1-2-3(4)5/h1-4H,(H,9,10)(H,11,12);3-5H,2H2,1H3;2H,1H2,(H,4,5)
InChIKeyBLWIZRUNCGLNTD-UHFFFAOYSA-N
XLogP0.70
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris(propane-1,2-diol);terephthalic acid
CID 70477156
ethane-1,1-diol;terephthalic acid
CID 68971815
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bis(prop-1-ene);terephthalic acid
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CID 66727844
ethene;prop-1-ene;terephthalic acid
CID 70629697
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;terephthalic acid
CID 159288501
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
propane-1,2-diol;prop-2-enamide
CID 135223311
benzoic acid;formic acid;prop-2-enoic acid
CID 141485306
2-methylbenzene-1,3-dicarboxylic acid;2-methylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 174610230
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CID 173101486

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;prop-2-enoic acid;terephthalic acid?
The IUPAC name of propane-1,2-diol;prop-2-enoic acid;terephthalic acid (CID 157389848) is propane-1,2-diol;prop-2-enoic acid;terephthalic acid.
What is the SMILES notation for propane-1,2-diol;prop-2-enoic acid;terephthalic acid?
The canonical SMILES for propane-1,2-diol;prop-2-enoic acid;terephthalic acid is C=CC(=O)O.CC(O)CO.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of propane-1,2-diol;prop-2-enoic acid;terephthalic acid?
The InChIKey is BLWIZRUNCGLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H8O2.C3H4O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-3(5)2-4;1-2-3(4)5/h1-4H,(H,9,10)(H,11,12);3-5H,2H2,1H3;2H,1H2,(H,4,5).
What are the key properties of propane-1,2-diol;prop-2-enoic acid;terephthalic acid?
propane-1,2-diol;prop-2-enoic acid;terephthalic acid has a molecular weight of 314.29 g/mol, XLogP of 0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;prop-2-enoic acid;terephthalic acid is sourced from PubChem (CID 157389848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).