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

C12H16O6 — CID 19938676

IUPACdimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.OCCO
InChIInChI=1S/C10H10O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h3-6H,1-2H3;3-4H,1-2H2
InChIKeyYMASWACISOOZGG-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.23
Rot. Bonds3

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

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol (PubChem CID 19938676) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol.

Molecular Properties

Compound Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
PubChem CID19938676
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.OCCO
InChIInChI=1S/C10H10O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h3-6H,1-2H3;3-4H,1-2H2
InChIKeyYMASWACISOOZGG-UHFFFAOYSA-N
XLogP0.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 131861804
CID 131861804
CID 67391169
CID 67391169
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol?
The IUPAC name of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol (CID 19938676) is dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol.
What is the SMILES notation for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol?
The canonical SMILES for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol is COC(=O)c1ccc(C(=O)OC)cc1.OCCO.
What is the InChIKey of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol?
The InChIKey is YMASWACISOOZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;3-1-2-4/h3-6H,1-2H3;3-4H,1-2H2.
What are the key properties of dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol?
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol has a molecular weight of 256.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol is sourced from PubChem (CID 19938676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).