dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol

C13H18O6 — CID 70524314

IUPACdimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
SMILESCC(O)CO.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4.C3H8O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-3(5)2-4/h3-6H,1-2H3;3-5H,2H2,1H3
InChIKeyRSDKZLRIKRBRDV-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.62
Rot. Bonds3

About dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol

dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol (PubChem CID 70524314) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
PubChem CID70524314
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
SMILESCC(O)CO.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C10H10O4.C3H8O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-3(5)2-4/h3-6H,1-2H3;3-5H,2H2,1H3
InChIKeyRSDKZLRIKRBRDV-UHFFFAOYSA-N
XLogP0.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2,4-dihydroxypentyl)benzoate
CID 175609385
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol (CID 70524314) is dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol is CC(O)CO.COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol?
The InChIKey is RSDKZLRIKRBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C3H8O2/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-3(5)2-4/h3-6H,1-2H3;3-5H,2H2,1H3.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol?
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol has a molecular weight of 270.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol is sourced from PubChem (CID 70524314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).