2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione

C22H36Br4O2 — CID 102211526

IUPAC2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
SMILESCC1(C)CCC(C)(C)C(Br)C(=O)C(Br)C(C)(C)CCC(C)(C)C(Br)C(=O)C1Br
InChIInChI=1S/C22H36Br4O2/c1-19(2)9-10-20(3,4)17(25)14(28)18(26)22(7,8)12-11-21(5,6)16(24)13(27)15(19)23/h15-18H,9-12H2,1-8H3
InChIKeyFMFWAWRYKVAHST-UHFFFAOYSA-N
MW652.14 g/mol
LogP7.86
Rot. Bonds

About 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione

2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione (PubChem CID 102211526) has the molecular formula C22H36Br4O2 and a molecular weight of 652.14 g/mol. Its IUPAC name is 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione.

Molecular Properties

Compound Name2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
PubChem CID102211526
Molecular FormulaC22H36Br4O2
Molecular Weight652.14 g/mol
Exact Mass647.94
IUPAC Name2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
SMILESCC1(C)CCC(C)(C)C(Br)C(=O)C(Br)C(C)(C)CCC(C)(C)C(Br)C(=O)C1Br
InChIInChI=1S/C22H36Br4O2/c1-19(2)9-10-20(3,4)17(25)14(28)18(26)22(7,8)12-11-21(5,6)16(24)13(27)15(19)23/h15-18H,9-12H2,1-8H3
InChIKeyFMFWAWRYKVAHST-UHFFFAOYSA-N
XLogP7.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.14
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione?
The IUPAC name of 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione (CID 102211526) is 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione.
What is the SMILES notation for 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione?
The canonical SMILES for 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione is CC1(C)CCC(C)(C)C(Br)C(=O)C(Br)C(C)(C)CCC(C)(C)C(Br)C(=O)C1Br.
What is the InChIKey of 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione?
The InChIKey is FMFWAWRYKVAHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Br4O2/c1-19(2)9-10-20(3,4)17(25)14(28)18(26)22(7,8)12-11-21(5,6)16(24)13(27)15(19)23/h15-18H,9-12H2,1-8H3.
What are the key properties of 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione?
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione has a molecular weight of 652.14 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione is sourced from PubChem (CID 102211526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).