ethane-1,1-diol;terephthalic acid

C10H12O6 — CID 68971815

IUPACethane-1,1-diol;terephthalic acid
SMILESCC(O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2(3)4/h1-4H,(H,9,10)(H,11,12);2-4H,1H3
InChIKeyHSYPDIZWFKYMQM-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.40
Rot. Bonds2

About ethane-1,1-diol;terephthalic acid

ethane-1,1-diol;terephthalic acid (PubChem CID 68971815) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethane-1,1-diol;terephthalic acid.

Molecular Properties

Compound Nameethane-1,1-diol;terephthalic acid
PubChem CID68971815
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Nameethane-1,1-diol;terephthalic acid
SMILESCC(O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2(3)4/h1-4H,(H,9,10)(H,11,12);2-4H,1H3
InChIKeyHSYPDIZWFKYMQM-UHFFFAOYSA-N
XLogP0.40
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(propane-1,2-diol);terephthalic acid
CID 70477156
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
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CID 160582437
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
butanedioic acid;2-hydroxypropanoic acid;terephthalic acid
CID 174890321
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CID 175391404
ethene;terephthalic acid
CID 18755810

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;terephthalic acid?
The IUPAC name of ethane-1,1-diol;terephthalic acid (CID 68971815) is ethane-1,1-diol;terephthalic acid.
What is the SMILES notation for ethane-1,1-diol;terephthalic acid?
The canonical SMILES for ethane-1,1-diol;terephthalic acid is CC(O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of ethane-1,1-diol;terephthalic acid?
The InChIKey is HSYPDIZWFKYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2(3)4/h1-4H,(H,9,10)(H,11,12);2-4H,1H3.
What are the key properties of ethane-1,1-diol;terephthalic acid?
ethane-1,1-diol;terephthalic acid has a molecular weight of 228.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;terephthalic acid is sourced from PubChem (CID 68971815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).