benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid

C18H18O10 — CID 23364686

IUPACbenzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCO
InChIInChI=1S/2C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeySNZIHOJEYOARSO-UHFFFAOYSA-N
MW394.33 g/mol
LogP1.14
Rot. Bonds5

About benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid

benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid (PubChem CID 23364686) has the molecular formula C18H18O10 and a molecular weight of 394.33 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
PubChem CID23364686
Molecular FormulaC18H18O10
Molecular Weight394.33 g/mol
Exact Mass394.09
IUPAC Namebenzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCO
InChIInChI=1S/2C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeySNZIHOJEYOARSO-UHFFFAOYSA-N
XLogP1.14
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

CID 159629695
CID 159629695
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
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CID 139146863
CID 139146863
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CID 175726263
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CID 87166459
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CID 67386946
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
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CID 68854704

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid (CID 23364686) is benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1cccc(C(=O)O)c1.OCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid?
The InChIKey is SNZIHOJEYOARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid?
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid has a molecular weight of 394.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid is sourced from PubChem (CID 23364686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).