cycloheptane-1,3-dione

C7H10O2 — CID 4072367

IUPACcycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1
InChIInChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2
InChIKeyDBOVMTXPZWVYAQ-UHFFFAOYSA-N
MW126.16 g/mol
LogP1.09
Rot. Bonds

About cycloheptane-1,3-dione

cycloheptane-1,3-dione (PubChem CID 4072367) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is cycloheptane-1,3-dione.

Molecular Properties

Compound Namecycloheptane-1,3-dione
PubChem CID4072367
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Namecycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1
InChIInChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2
InChIKeyDBOVMTXPZWVYAQ-UHFFFAOYSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloheptane-1,3-dione?
The IUPAC name of cycloheptane-1,3-dione (CID 4072367) is cycloheptane-1,3-dione.
What is the SMILES notation for cycloheptane-1,3-dione?
The canonical SMILES for cycloheptane-1,3-dione is O=C1CCCCC(=O)C1.
What is the InChIKey of cycloheptane-1,3-dione?
The InChIKey is DBOVMTXPZWVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c8-6-3-1-2-4-7(9)5-6/h1-5H2.
What are the key properties of cycloheptane-1,3-dione?
cycloheptane-1,3-dione has a molecular weight of 126.16 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane-1,3-dione is sourced from PubChem (CID 4072367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).