dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol

C13H18O7 — CID 66751343

IUPACdimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
SMILESCOC(=O)c1ccccc1C(=O)OC.OCC(O)CO
InChIInChI=1S/C10H10O4.C3H8O3/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;4-1-3(6)2-5/h3-6H,1-2H3;3-6H,1-2H2
InChIKeyHQYMFEVAWYHCEQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.41
Rot. Bonds4

About dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol

dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol (PubChem CID 66751343) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
PubChem CID66751343
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namedimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
SMILESCOC(=O)c1ccccc1C(=O)OC.OCC(O)CO
InChIInChI=1S/C10H10O4.C3H8O3/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;4-1-3(6)2-5/h3-6H,1-2H3;3-6H,1-2H2
InChIKeyHQYMFEVAWYHCEQ-UHFFFAOYSA-N
XLogP-0.41
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl benzoate;propane-1,2,3-triol
CID 141209730
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 2-(2,4-dihydroxypentyl)benzoate
CID 175609385
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
methyl benzoate;2-methylpropan-1-ol
CID 69407319
CID 6380648
CID 6380648
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol (CID 66751343) is dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol is COC(=O)c1ccccc1C(=O)OC.OCC(O)CO.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol?
The InChIKey is HQYMFEVAWYHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C3H8O3/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;4-1-3(6)2-5/h3-6H,1-2H3;3-6H,1-2H2.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol?
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol has a molecular weight of 286.28 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol is sourced from PubChem (CID 66751343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).