undecane-3,6-dione

C11H20O2 — CID 13264813

IUPACundecane-3,6-dione
SMILESCCCCCC(=O)CCC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-11(13)9-8-10(12)4-2/h3-9H2,1-2H3
InChIKeyKWHQQLQVDJMZTG-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.90
Rot. Bonds8

About undecane-3,6-dione

undecane-3,6-dione (PubChem CID 13264813) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is undecane-3,6-dione.

Molecular Properties

Compound Nameundecane-3,6-dione
PubChem CID13264813
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameundecane-3,6-dione
SMILESCCCCCC(=O)CCC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-11(13)9-8-10(12)4-2/h3-9H2,1-2H3
InChIKeyKWHQQLQVDJMZTG-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecane-3,6-dione?
The IUPAC name of undecane-3,6-dione (CID 13264813) is undecane-3,6-dione.
What is the SMILES notation for undecane-3,6-dione?
The canonical SMILES for undecane-3,6-dione is CCCCCC(=O)CCC(=O)CC.
What is the InChIKey of undecane-3,6-dione?
The InChIKey is KWHQQLQVDJMZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-11(13)9-8-10(12)4-2/h3-9H2,1-2H3.
What are the key properties of undecane-3,6-dione?
undecane-3,6-dione has a molecular weight of 184.28 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecane-3,6-dione is sourced from PubChem (CID 13264813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).