dimethyl oxolane-2,5-dicarboxylate

C8H12O5 — CID 568148

IUPACdimethyl oxolane-2,5-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OC)O1
InChIInChI=1S/C8H12O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3
InChIKeyLPLJNEHCXHAFLB-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds2

About dimethyl oxolane-2,5-dicarboxylate

dimethyl oxolane-2,5-dicarboxylate (PubChem CID 568148) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl oxolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl oxolane-2,5-dicarboxylate
PubChem CID568148
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl oxolane-2,5-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OC)O1
InChIInChI=1S/C8H12O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3
InChIKeyLPLJNEHCXHAFLB-UHFFFAOYSA-N
XLogP-0.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl oxolane-2,5-dicarboxylate?
The IUPAC name of dimethyl oxolane-2,5-dicarboxylate (CID 568148) is dimethyl oxolane-2,5-dicarboxylate.
What is the SMILES notation for dimethyl oxolane-2,5-dicarboxylate?
The canonical SMILES for dimethyl oxolane-2,5-dicarboxylate is COC(=O)C1CCC(C(=O)OC)O1.
What is the InChIKey of dimethyl oxolane-2,5-dicarboxylate?
The InChIKey is LPLJNEHCXHAFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl oxolane-2,5-dicarboxylate?
dimethyl oxolane-2,5-dicarboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl oxolane-2,5-dicarboxylate is sourced from PubChem (CID 568148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).