butanedioic acid;propane-1,3-diol;terephthalic acid

C15H20O10 — CID 163992644

IUPACbutanedioic acid;propane-1,3-diol;terephthalic acid
SMILESO=C(O)CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.OCCCO
InChIInChI=1S/C8H6O4.C4H6O4.C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;5-3(6)1-2-4(7)8;4-2-1-3-5/h1-4H,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8);4-5H,1-3H2
InChIKeyUBZCKAXXNMXDKO-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.38
Rot. Bonds7

About butanedioic acid;propane-1,3-diol;terephthalic acid

butanedioic acid;propane-1,3-diol;terephthalic acid (PubChem CID 163992644) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is butanedioic acid;propane-1,3-diol;terephthalic acid.

Molecular Properties

Compound Namebutanedioic acid;propane-1,3-diol;terephthalic acid
PubChem CID163992644
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Namebutanedioic acid;propane-1,3-diol;terephthalic acid
SMILESO=C(O)CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.OCCCO
InChIInChI=1S/C8H6O4.C4H6O4.C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;5-3(6)1-2-4(7)8;4-2-1-3-5/h1-4H,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8);4-5H,1-3H2
InChIKeyUBZCKAXXNMXDKO-UHFFFAOYSA-N
XLogP0.38
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;propane-1,3-diol;terephthalic acid?
The IUPAC name of butanedioic acid;propane-1,3-diol;terephthalic acid (CID 163992644) is butanedioic acid;propane-1,3-diol;terephthalic acid.
What is the SMILES notation for butanedioic acid;propane-1,3-diol;terephthalic acid?
The canonical SMILES for butanedioic acid;propane-1,3-diol;terephthalic acid is O=C(O)CCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.OCCCO.
What is the InChIKey of butanedioic acid;propane-1,3-diol;terephthalic acid?
The InChIKey is UBZCKAXXNMXDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H6O4.C3H8O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;5-3(6)1-2-4(7)8;4-2-1-3-5/h1-4H,(H,9,10)(H,11,12);1-2H2,(H,5,6)(H,7,8);4-5H,1-3H2.
What are the key properties of butanedioic acid;propane-1,3-diol;terephthalic acid?
butanedioic acid;propane-1,3-diol;terephthalic acid has a molecular weight of 360.32 g/mol, XLogP of 0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;propane-1,3-diol;terephthalic acid is sourced from PubChem (CID 163992644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).