3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C11H14O4 — CID 6420405

IUPAC3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESCC1C2CC3(C)OC(=O)C(C2C(=O)O)C13
InChIInChI=1S/C11H14O4/c1-4-5-3-11(2)8(4)7(10(14)15-11)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyZIQQSCDXRCHDCI-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds1

About 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 6420405) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID6420405
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESCC1C2CC3(C)OC(=O)C(C2C(=O)O)C13
InChIInChI=1S/C11H14O4/c1-4-5-3-11(2)8(4)7(10(14)15-11)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyZIQQSCDXRCHDCI-UHFFFAOYSA-N
XLogP0.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 6420405) is 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is CC1C2CC3(C)OC(=O)C(C2C(=O)O)C13.
What is the InChIKey of 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is ZIQQSCDXRCHDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-3-11(2)8(4)7(10(14)15-11)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 6420405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).