2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

C15H22O — CID 5725

IUPAC2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILESCC1=CCC(C)(C)C=CC(=O)C(C)=CCC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3
InChIKeyGIHNTRQPEMKFKO-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds

About 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (PubChem CID 5725) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one.

Molecular Properties

Compound Name2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
PubChem CID5725
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
SMILESCC1=CCC(C)(C)C=CC(=O)C(C)=CCC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3
InChIKeyGIHNTRQPEMKFKO-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The IUPAC name of 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (CID 5725) is 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one.
What is the SMILES notation for 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The canonical SMILES for 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one is CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1.
What is the InChIKey of 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
The InChIKey is GIHNTRQPEMKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one?
2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one is sourced from PubChem (CID 5725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).