oxepan-2-ylidene(oxido)oxidanium

C6H10O3 — CID 149437622

IUPACoxepan-2-ylidene(oxido)oxidanium
SMILES[O-]/[O+]=C1/CCCCCO1
InChIInChI=1S/C6H10O3/c7-9-6-4-2-1-3-5-8-6/h1-5H2
InChIKeyOKCPVEYIBKTUKG-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.09
Rot. Bonds

About oxepan-2-ylidene(oxido)oxidanium

oxepan-2-ylidene(oxido)oxidanium (PubChem CID 149437622) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is oxepan-2-ylidene(oxido)oxidanium.

Molecular Properties

Compound Nameoxepan-2-ylidene(oxido)oxidanium
PubChem CID149437622
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameoxepan-2-ylidene(oxido)oxidanium
SMILES[O-]/[O+]=C1/CCCCCO1
InChIInChI=1S/C6H10O3/c7-9-6-4-2-1-3-5-8-6/h1-5H2
InChIKeyOKCPVEYIBKTUKG-UHFFFAOYSA-N
XLogP-0.09
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 oxepan-2-ylidene(oxido)oxidanium?
The IUPAC name of oxepan-2-ylidene(oxido)oxidanium (CID 149437622) is oxepan-2-ylidene(oxido)oxidanium.
What is the SMILES notation for oxepan-2-ylidene(oxido)oxidanium?
The canonical SMILES for oxepan-2-ylidene(oxido)oxidanium is [O-]/[O+]=C1/CCCCCO1.
What is the InChIKey of oxepan-2-ylidene(oxido)oxidanium?
The InChIKey is OKCPVEYIBKTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-9-6-4-2-1-3-5-8-6/h1-5H2.
What are the key properties of oxepan-2-ylidene(oxido)oxidanium?
oxepan-2-ylidene(oxido)oxidanium has a molecular weight of 130.14 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepan-2-ylidene(oxido)oxidanium is sourced from PubChem (CID 149437622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).