1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene

C12H22O2 — CID 10465344

IUPAC1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene
SMILESCC(C)(C)CC1=CCCCCC1OO
InChIInChI=1S/C12H22O2/c1-12(2,3)9-10-7-5-4-6-8-11(10)14-13/h7,11,13H,4-6,8-9H2,1-3H3
InChIKeyOAXMYNVFACQLPQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.78
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene

1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene (PubChem CID 10465344) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene
PubChem CID10465344
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene
SMILESCC(C)(C)CC1=CCCCCC1OO
InChIInChI=1S/C12H22O2/c1-12(2,3)9-10-7-5-4-6-8-11(10)14-13/h7,11,13H,4-6,8-9H2,1-3H3
InChIKeyOAXMYNVFACQLPQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.78
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 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene?
The IUPAC name of 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene (CID 10465344) is 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene is CC(C)(C)CC1=CCCCCC1OO.
What is the InChIKey of 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene?
The InChIKey is OAXMYNVFACQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)9-10-7-5-4-6-8-11(10)14-13/h7,11,13H,4-6,8-9H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene?
1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene has a molecular weight of 198.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-7-hydroperoxycycloheptene is sourced from PubChem (CID 10465344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).