heptaoxocane

CH2O7 — CID 146021277

IUPACheptaoxocane
SMILESC1OOOOOOO1
InChIInChI=1S/CH2O7/c1-2-4-6-8-7-5-3-1/h1H2
InChIKeyYZOOVDWKQHEFBP-UHFFFAOYSA-N
MW126.02 g/mol
LogP-0.44
Rot. Bonds

About heptaoxocane

heptaoxocane (PubChem CID 146021277) has the molecular formula CH2O7 and a molecular weight of 126.02 g/mol. Its IUPAC name is heptaoxocane.

Molecular Properties

Compound Nameheptaoxocane
PubChem CID146021277
Molecular FormulaCH2O7
Molecular Weight126.02 g/mol
Exact Mass125.98
IUPAC Nameheptaoxocane
SMILESC1OOOOOOO1
InChIInChI=1S/CH2O7/c1-2-4-6-8-7-5-3-1/h1H2
InChIKeyYZOOVDWKQHEFBP-UHFFFAOYSA-N
XLogP-0.44
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.02
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze heptaoxocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptaoxocane?
The IUPAC name of heptaoxocane (CID 146021277) is heptaoxocane.
What is the SMILES notation for heptaoxocane?
The canonical SMILES for heptaoxocane is C1OOOOOOO1.
What is the InChIKey of heptaoxocane?
The InChIKey is YZOOVDWKQHEFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2O7/c1-2-4-6-8-7-5-3-1/h1H2.
What are the key properties of heptaoxocane?
heptaoxocane has a molecular weight of 126.02 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptaoxocane is sourced from PubChem (CID 146021277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).