cycloheptane-1,2,3,4,5,6,7-heptone

C7O7 — CID 162758542

IUPACcycloheptane-1,2,3,4,5,6,7-heptone
SMILESO=C1C(=O)C(=O)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C7O7/c8-1-2(9)4(11)6(13)7(14)5(12)3(1)10
InChIKeyZPVGWYUVJYNUIY-UHFFFAOYSA-N
MW196.07 g/mol
LogP-3.02
Rot. Bonds

About cycloheptane-1,2,3,4,5,6,7-heptone

cycloheptane-1,2,3,4,5,6,7-heptone (PubChem CID 162758542) has the molecular formula C7O7 and a molecular weight of 196.07 g/mol. Its IUPAC name is cycloheptane-1,2,3,4,5,6,7-heptone.

Molecular Properties

Compound Namecycloheptane-1,2,3,4,5,6,7-heptone
PubChem CID162758542
Molecular FormulaC7O7
Molecular Weight196.07 g/mol
Exact Mass195.96
IUPAC Namecycloheptane-1,2,3,4,5,6,7-heptone
SMILESO=C1C(=O)C(=O)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C7O7/c8-1-2(9)4(11)6(13)7(14)5(12)3(1)10
InChIKeyZPVGWYUVJYNUIY-UHFFFAOYSA-N
XLogP-3.02
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.07
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloheptane-1,2,3,4,5,6,7-heptone?
The IUPAC name of cycloheptane-1,2,3,4,5,6,7-heptone (CID 162758542) is cycloheptane-1,2,3,4,5,6,7-heptone.
What is the SMILES notation for cycloheptane-1,2,3,4,5,6,7-heptone?
The canonical SMILES for cycloheptane-1,2,3,4,5,6,7-heptone is O=C1C(=O)C(=O)C(=O)C(=O)C(=O)C1=O.
What is the InChIKey of cycloheptane-1,2,3,4,5,6,7-heptone?
The InChIKey is ZPVGWYUVJYNUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7O7/c8-1-2(9)4(11)6(13)7(14)5(12)3(1)10.
What are the key properties of cycloheptane-1,2,3,4,5,6,7-heptone?
cycloheptane-1,2,3,4,5,6,7-heptone has a molecular weight of 196.07 g/mol, XLogP of -3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane-1,2,3,4,5,6,7-heptone is sourced from PubChem (CID 162758542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).