5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid

C13H16O7 — CID 87464000

IUPAC5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid
SMILESCC1CC(C2CC(=O)OC2=O)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H16O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h5-8,10H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyIDXLMUPIWAJBRO-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.52
Rot. Bonds3

About 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid

5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid (PubChem CID 87464000) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid
PubChem CID87464000
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid
SMILESCC1CC(C2CC(=O)OC2=O)CC(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H16O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h5-8,10H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyIDXLMUPIWAJBRO-UHFFFAOYSA-N
XLogP0.52
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-benzo[d][1,2]dioxin-6-yl)oxolane-2,5-dione
CID 88946522
3-(3-methylcyclohexyl)oxolane-2,5-dione
CID 87723584
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
2,4-dioxo-3-oxabicyclo[3.2.1]octane-6-carboxylic acid
CID 21293238
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784
3-hydroxyoxolane-2,5-dione;2-methylidenebutanoic acid
CID 88814351
3-(1-methylpyrrolidin-2-yl)oxolane-2,5-dione
CID 11126925
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid (CID 87464000) is 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid is CC1CC(C2CC(=O)OC2=O)CC(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is IDXLMUPIWAJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-5-2-6(7-4-9(14)20-13(7)19)3-8(11(15)16)10(5)12(17)18/h5-8,10H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid?
5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-3-methylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 87464000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).