10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O3 — CID 20624593

IUPAC10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1C2C=CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3
InChIKeySBKPSHZVULRXED-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.75
Rot. Bonds

About 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 20624593) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID20624593
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1C2C=CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3
InChIKeySBKPSHZVULRXED-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 20624593) is 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1C2C=CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SBKPSHZVULRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-4-5-2-3-6(4)8-7(5)9(11)13-10(8)12/h2-8H,1H3.
What are the key properties of 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 20624593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).