1,1,1,3,3,11,11-heptabromotridecane-2,12-dione

C13H17Br7O2 — CID 22892703

IUPAC1,1,1,3,3,11,11-heptabromotridecane-2,12-dione
SMILESCC(=O)C(Br)(Br)CCCCCCCC(Br)(Br)C(=O)C(Br)(Br)Br
InChIInChI=1S/C13H17Br7O2/c1-9(21)11(14,15)7-5-3-2-4-6-8-12(16,17)10(22)13(18,19)20/h2-8H2,1H3
InChIKeyNORRVWZEBVRXJP-UHFFFAOYSA-N
MW764.60 g/mol
LogP7.69
Rot. Bonds10

About 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione

1,1,1,3,3,11,11-heptabromotridecane-2,12-dione (PubChem CID 22892703) has the molecular formula C13H17Br7O2 and a molecular weight of 764.60 g/mol. Its IUPAC name is 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione.

Molecular Properties

Compound Name1,1,1,3,3,11,11-heptabromotridecane-2,12-dione
PubChem CID22892703
Molecular FormulaC13H17Br7O2
Molecular Weight764.60 g/mol
Exact Mass757.55
IUPAC Name1,1,1,3,3,11,11-heptabromotridecane-2,12-dione
SMILESCC(=O)C(Br)(Br)CCCCCCCC(Br)(Br)C(=O)C(Br)(Br)Br
InChIInChI=1S/C13H17Br7O2/c1-9(21)11(14,15)7-5-3-2-4-6-8-12(16,17)10(22)13(18,19)20/h2-8H2,1H3
InChIKeyNORRVWZEBVRXJP-UHFFFAOYSA-N
XLogP7.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.60
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione?
The IUPAC name of 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione (CID 22892703) is 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione.
What is the SMILES notation for 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione?
The canonical SMILES for 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione is CC(=O)C(Br)(Br)CCCCCCCC(Br)(Br)C(=O)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione?
The InChIKey is NORRVWZEBVRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br7O2/c1-9(21)11(14,15)7-5-3-2-4-6-8-12(16,17)10(22)13(18,19)20/h2-8H2,1H3.
What are the key properties of 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione?
1,1,1,3,3,11,11-heptabromotridecane-2,12-dione has a molecular weight of 764.60 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,11,11-heptabromotridecane-2,12-dione is sourced from PubChem (CID 22892703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).