1,3-di(cyclobutyl)propane-1,3-dione

C11H16O2 — CID 138987304

IUPAC1,3-di(cyclobutyl)propane-1,3-dione
SMILESO=C(CC(=O)C1CCC1)C1CCC1
InChIInChI=1S/C11H16O2/c12-10(8-3-1-4-8)7-11(13)9-5-2-6-9/h8-9H,1-7H2
InChIKeyPLCBJEVJEIODNM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds4

About 1,3-di(cyclobutyl)propane-1,3-dione

1,3-di(cyclobutyl)propane-1,3-dione (PubChem CID 138987304) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,3-di(cyclobutyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-di(cyclobutyl)propane-1,3-dione
PubChem CID138987304
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,3-di(cyclobutyl)propane-1,3-dione
SMILESO=C(CC(=O)C1CCC1)C1CCC1
InChIInChI=1S/C11H16O2/c12-10(8-3-1-4-8)7-11(13)9-5-2-6-9/h8-9H,1-7H2
InChIKeyPLCBJEVJEIODNM-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
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 1,3-di(cyclobutyl)propane-1,3-dione?
The IUPAC name of 1,3-di(cyclobutyl)propane-1,3-dione (CID 138987304) is 1,3-di(cyclobutyl)propane-1,3-dione.
What is the SMILES notation for 1,3-di(cyclobutyl)propane-1,3-dione?
The canonical SMILES for 1,3-di(cyclobutyl)propane-1,3-dione is O=C(CC(=O)C1CCC1)C1CCC1.
What is the InChIKey of 1,3-di(cyclobutyl)propane-1,3-dione?
The InChIKey is PLCBJEVJEIODNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-10(8-3-1-4-8)7-11(13)9-5-2-6-9/h8-9H,1-7H2.
What are the key properties of 1,3-di(cyclobutyl)propane-1,3-dione?
1,3-di(cyclobutyl)propane-1,3-dione has a molecular weight of 180.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cyclobutyl)propane-1,3-dione is sourced from PubChem (CID 138987304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).