1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

C10H12O4 — CID 572118

IUPAC1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESCC12C=CCC(OC1=O)C2(C)C(=O)O
InChIInChI=1S/C10H12O4/c1-9-5-3-4-6(14-8(9)13)10(9,2)7(11)12/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyYTFMHCXARQOBRZ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.97
Rot. Bonds1

About 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (PubChem CID 572118) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
PubChem CID572118
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESCC12C=CCC(OC1=O)C2(C)C(=O)O
InChIInChI=1S/C10H12O4/c1-9-5-3-4-6(14-8(9)13)10(9,2)7(11)12/h3,5-6H,4H2,1-2H3,(H,11,12)
InChIKeyYTFMHCXARQOBRZ-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The IUPAC name of 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (CID 572118) is 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.
What is the SMILES notation for 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The canonical SMILES for 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is CC12C=CCC(OC1=O)C2(C)C(=O)O.
What is the InChIKey of 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The InChIKey is YTFMHCXARQOBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-9-5-3-4-6(14-8(9)13)10(9,2)7(11)12/h3,5-6H,4H2,1-2H3,(H,11,12).
What are the key properties of 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is sourced from PubChem (CID 572118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).