dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid

C19H20O9 — CID 159205173

IUPACdimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
SMILESCO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10O4.C8H6O4.CH4O/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;1-2/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);2H,1H3
InChIKeyKPUCAAVKQLJKEC-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.95
Rot. Bonds4

About dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid (PubChem CID 159205173) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid.

Molecular Properties

Compound Namedimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
PubChem CID159205173
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Namedimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
SMILESCO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10O4.C8H6O4.CH4O/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;1-2/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);2H,1H3
InChIKeyKPUCAAVKQLJKEC-UHFFFAOYSA-N
XLogP1.95
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 67391169
CID 67391169
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
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
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid?
The IUPAC name of dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid (CID 159205173) is dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid.
What is the SMILES notation for dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid?
The canonical SMILES for dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid is CO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid?
The InChIKey is KPUCAAVKQLJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H6O4.CH4O/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;1-2/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);2H,1H3.
What are the key properties of dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid?
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid has a molecular weight of 392.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid is sourced from PubChem (CID 159205173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).