3-hydroperoxycycloheptene

C7H12O2 — CID 10351717

IUPAC3-hydroperoxycycloheptene
SMILESOOC1C=CCCCC1
InChIInChI=1S/C7H12O2/c8-9-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2
InChIKeyNTHQZYDXULRRHU-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.97
Rot. Bonds1

About 3-hydroperoxycycloheptene

3-hydroperoxycycloheptene (PubChem CID 10351717) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-hydroperoxycycloheptene.

Molecular Properties

Compound Name3-hydroperoxycycloheptene
PubChem CID10351717
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-hydroperoxycycloheptene
SMILESOOC1C=CCCCC1
InChIInChI=1S/C7H12O2/c8-9-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2
InChIKeyNTHQZYDXULRRHU-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.97
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 3-hydroperoxycycloheptene?
The IUPAC name of 3-hydroperoxycycloheptene (CID 10351717) is 3-hydroperoxycycloheptene.
What is the SMILES notation for 3-hydroperoxycycloheptene?
The canonical SMILES for 3-hydroperoxycycloheptene is OOC1C=CCCCC1.
What is the InChIKey of 3-hydroperoxycycloheptene?
The InChIKey is NTHQZYDXULRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c8-9-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2.
What are the key properties of 3-hydroperoxycycloheptene?
3-hydroperoxycycloheptene has a molecular weight of 128.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxycycloheptene is sourced from PubChem (CID 10351717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).