2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C18H28O6 — CID 20761279

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(CC2)C1COO
InChIInChI=1S/C18H28O6/c1-4-18(2,3)17(20)23-10-9-22-16(19)15-13-7-5-12(6-8-13)14(15)11-24-21/h5,7,12-15,21H,4,6,8-11H2,1-3H3
InChIKeyMPZYHQLMQQQESD-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.83
Rot. Bonds8

About 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 20761279) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID20761279
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(CC2)C1COO
InChIInChI=1S/C18H28O6/c1-4-18(2,3)17(20)23-10-9-22-16(19)15-13-7-5-12(6-8-13)14(15)11-24-21/h5,7,12-15,21H,4,6,8-11H2,1-3H3
InChIKeyMPZYHQLMQQQESD-UHFFFAOYSA-N
XLogP2.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 20761279) is 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1C2C=CC(CC2)C1COO.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is MPZYHQLMQQQESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-18(2,3)17(20)23-10-9-22-16(19)15-13-7-5-12(6-8-13)14(15)11-24-21/h5,7,12-15,21H,4,6,8-11H2,1-3H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 20761279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).