5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid

C9H14O4 — CID 67293105

IUPAC5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid
SMILESCC1CCC(C(=O)O)=COCCO1
InChIInChI=1S/C9H14O4/c1-7-2-3-8(9(10)11)6-12-4-5-13-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyVOZUSZDWRDZKJM-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds1

About 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid

5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid (PubChem CID 67293105) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid
PubChem CID67293105
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid
SMILESCC1CCC(C(=O)O)=COCCO1
InChIInChI=1S/C9H14O4/c1-7-2-3-8(9(10)11)6-12-4-5-13-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyVOZUSZDWRDZKJM-UHFFFAOYSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid?
The IUPAC name of 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid (CID 67293105) is 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid.
What is the SMILES notation for 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid?
The canonical SMILES for 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid is CC1CCC(C(=O)O)=COCCO1.
What is the InChIKey of 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid?
The InChIKey is VOZUSZDWRDZKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7-2-3-8(9(10)11)6-12-4-5-13-7/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid?
5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,5,6,7-tetrahydro-2H-1,4-dioxonine-8-carboxylic acid is sourced from PubChem (CID 67293105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).