5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid

C13H18O7 — CID 67933995

IUPAC5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC1=CC(C2CC(O)OC2O)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H18O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h2,6-10,13-14,19H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyVYRXUOIMXHXEQB-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.03
Rot. Bonds3

About 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid

5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 67933995) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID67933995
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC1=CC(C2CC(O)OC2O)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H18O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h2,6-10,13-14,19H,3-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyVYRXUOIMXHXEQB-UHFFFAOYSA-N
XLogP0.03
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid (CID 67933995) is 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid is CC1=CC(C2CC(O)OC2O)CC(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is VYRXUOIMXHXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h2,6-10,13-14,19H,3-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid?
5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 67933995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).