2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C10H16O2 — CID 6430778

IUPAC2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(COO)C1C2
InChIInChI=1S/C10H16O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
InChIKeyWTHZUPXTUUVVBK-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.47
Rot. Bonds2

About 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 6430778) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID6430778
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2CC=C(COO)C1C2
InChIInChI=1S/C10H16O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
InChIKeyWTHZUPXTUUVVBK-UHFFFAOYSA-N
XLogP2.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 6430778) is 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)C2CC=C(COO)C1C2.
What is the InChIKey of 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is WTHZUPXTUUVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3.
What are the key properties of 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 168.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 6430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).