3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane

C20H34O2 — CID 88655170

IUPAC3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane
SMILESCC1CCC2C(C)(C)C2(OOC23CC(C)CCC2C3(C)C)C1
InChIInChI=1S/C20H34O2/c1-13-7-9-15-17(3,4)19(15,11-13)21-22-20-12-14(2)8-10-16(20)18(20,5)6/h13-16H,7-12H2,1-6H3
InChIKeyONBNMKRBRQWYLO-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.36
Rot. Bonds3

About 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane

3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane (PubChem CID 88655170) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane
PubChem CID88655170
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane
SMILESCC1CCC2C(C)(C)C2(OOC23CC(C)CCC2C3(C)C)C1
InChIInChI=1S/C20H34O2/c1-13-7-9-15-17(3,4)19(15,11-13)21-22-20-12-14(2)8-10-16(20)18(20,5)6/h13-16H,7-12H2,1-6H3
InChIKeyONBNMKRBRQWYLO-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane?
The IUPAC name of 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane (CID 88655170) is 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane.
What is the SMILES notation for 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane?
The canonical SMILES for 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane is CC1CCC2C(C)(C)C2(OOC23CC(C)CCC2C3(C)C)C1.
What is the InChIKey of 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane?
The InChIKey is ONBNMKRBRQWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-13-7-9-15-17(3,4)19(15,11-13)21-22-20-12-14(2)8-10-16(20)18(20,5)6/h13-16H,7-12H2,1-6H3.
What are the key properties of 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane?
3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane has a molecular weight of 306.49 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-1-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)peroxy]bicyclo[4.1.0]heptane is sourced from PubChem (CID 88655170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).