(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate

C17H22O3 — CID 91997093

IUPAC(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
SMILESCC1(OOC(=O)c2ccccc2)CCC2CC1C2(C)C
InChIInChI=1S/C17H22O3/c1-16(2)13-9-10-17(3,14(16)11-13)20-19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyDRJBAIWGPHCVRX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.99
Rot. Bonds3

About (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate

(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate (PubChem CID 91997093) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
PubChem CID91997093
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
SMILESCC1(OOC(=O)c2ccccc2)CCC2CC1C2(C)C
InChIInChI=1S/C17H22O3/c1-16(2)13-9-10-17(3,14(16)11-13)20-19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyDRJBAIWGPHCVRX-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
CID 173267930
(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 98059544
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1-methylcyclopropyl) benzoate
CID 14416714
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
(1-methylcyclohexyl)oxy benzenecarboperoxoate
CID 88511875
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173265570
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(1-cyclohexylcyclohexyl) benzoate
CID 54286012

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate?
The IUPAC name of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate (CID 91997093) is (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate.
What is the SMILES notation for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate?
The canonical SMILES for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate is CC1(OOC(=O)c2ccccc2)CCC2CC1C2(C)C.
What is the InChIKey of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate?
The InChIKey is DRJBAIWGPHCVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)13-9-10-17(3,14(16)11-13)20-19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate?
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate has a molecular weight of 274.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate is sourced from PubChem (CID 91997093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).