dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid

C20H22O10 — CID 174780069

IUPACdimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCCO
InChIInChI=1S/C10H10O4.C8H6O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyKDNHNUBMBGNHRZ-UHFFFAOYSA-N
MW422.39 g/mol
LogP1.31
Rot. Bonds5

About dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid (PubChem CID 174780069) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid.

Molecular Properties

Compound Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
PubChem CID174780069
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCCO
InChIInChI=1S/C10H10O4.C8H6O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyKDNHNUBMBGNHRZ-UHFFFAOYSA-N
XLogP1.31
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid?
The IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid (CID 174780069) is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid.
What is the SMILES notation for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid?
The canonical SMILES for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid is COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1.OCCO.
What is the InChIKey of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid?
The InChIKey is KDNHNUBMBGNHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H6O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid?
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid has a molecular weight of 422.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid is sourced from PubChem (CID 174780069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).