4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid

C15H22O4 — CID 74344371

IUPAC4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
SMILESCC(C)=C1CCC23COC(C2)C(C(=O)OO)CCC13
InChIInChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3
InChIKeyAMVWWAIZPPESMM-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.93
Rot. Bonds1

About 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid

4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid (PubChem CID 74344371) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid.

Molecular Properties

Compound Name4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
PubChem CID74344371
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
SMILESCC(C)=C1CCC23COC(C2)C(C(=O)OO)CCC13
InChIInChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3
InChIKeyAMVWWAIZPPESMM-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The IUPAC name of 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid (CID 74344371) is 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid.
What is the SMILES notation for 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The canonical SMILES for 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid is CC(C)=C1CCC23COC(C2)C(C(=O)OO)CCC13.
What is the InChIKey of 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
The InChIKey is AMVWWAIZPPESMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)10-5-6-15-7-13(18-8-15)11(14(16)19-17)3-4-12(10)15/h11-13,17H,3-8H2,1-2H3.
What are the key properties of 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid?
4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid is sourced from PubChem (CID 74344371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).