2,2,3,3,4-pentabromocyclododecane-1,1-diol

C12H19Br5O2 — CID 155920368

IUPAC2,2,3,3,4-pentabromocyclododecane-1,1-diol
SMILESOC1(O)CCCCCCCCC(Br)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C12H19Br5O2/c13-9-7-5-3-1-2-4-6-8-10(18,19)12(16,17)11(9,14)15/h9,18-19H,1-8H2
InChIKeyUZBQXGVTQLKUMR-UHFFFAOYSA-N
MW594.80 g/mol
LogP5.54
Rot. Bonds

About 2,2,3,3,4-pentabromocyclododecane-1,1-diol

2,2,3,3,4-pentabromocyclododecane-1,1-diol (PubChem CID 155920368) has the molecular formula C12H19Br5O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2,2,3,3,4-pentabromocyclododecane-1,1-diol.

Molecular Properties

Compound Name2,2,3,3,4-pentabromocyclododecane-1,1-diol
PubChem CID155920368
Molecular FormulaC12H19Br5O2
Molecular Weight594.80 g/mol
Exact Mass589.73
IUPAC Name2,2,3,3,4-pentabromocyclododecane-1,1-diol
SMILESOC1(O)CCCCCCCCC(Br)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C12H19Br5O2/c13-9-7-5-3-1-2-4-6-8-10(18,19)12(16,17)11(9,14)15/h9,18-19H,1-8H2
InChIKeyUZBQXGVTQLKUMR-UHFFFAOYSA-N
XLogP5.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
CID 129404972
1,2-dibromo-1-methylcyclooctane
CID 18443823
1,8,8-tribromobicyclo[5.1.0]octane
CID 22146558
1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
CID 87484761
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196
cyclopentyl-(1-hydroxycyclohexyl)-oxophosphanium
CID 23415501
1-(1-hydroxycyclopentyl)cycloheptan-1-ol
CID 10081454
2,2,16-tribromocyclohexadecan-1-one
CID 12561271
cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
2-(cyclohexylamino)-1-hydroxycyclohexane-1-carboxylic acid
CID 24974864
1-[cyclohexyl(hydroxy)methyl]cycloheptan-1-ol
CID 103451987
1-bromo-8,8-dichlorobicyclo[5.1.0]octane
CID 11777253

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentabromocyclododecane-1,1-diol?
The IUPAC name of 2,2,3,3,4-pentabromocyclododecane-1,1-diol (CID 155920368) is 2,2,3,3,4-pentabromocyclododecane-1,1-diol.
What is the SMILES notation for 2,2,3,3,4-pentabromocyclododecane-1,1-diol?
The canonical SMILES for 2,2,3,3,4-pentabromocyclododecane-1,1-diol is OC1(O)CCCCCCCCC(Br)C(Br)(Br)C1(Br)Br.
What is the InChIKey of 2,2,3,3,4-pentabromocyclododecane-1,1-diol?
The InChIKey is UZBQXGVTQLKUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br5O2/c13-9-7-5-3-1-2-4-6-8-10(18,19)12(16,17)11(9,14)15/h9,18-19H,1-8H2.
What are the key properties of 2,2,3,3,4-pentabromocyclododecane-1,1-diol?
2,2,3,3,4-pentabromocyclododecane-1,1-diol has a molecular weight of 594.80 g/mol, XLogP of 5.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentabromocyclododecane-1,1-diol is sourced from PubChem (CID 155920368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).