3-bromododecane-1,12-diol

C12H25BrO2 — CID 10446430

IUPAC3-bromododecane-1,12-diol
SMILESOCCCCCCCCCC(Br)CCO
InChIInChI=1S/C12H25BrO2/c13-12(9-11-15)8-6-4-2-1-3-5-7-10-14/h12,14-15H,1-11H2
InChIKeyVBFIISXEHCTKQD-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.25
Rot. Bonds11

About 3-bromododecane-1,12-diol

3-bromododecane-1,12-diol (PubChem CID 10446430) has the molecular formula C12H25BrO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3-bromododecane-1,12-diol.

Molecular Properties

Compound Name3-bromododecane-1,12-diol
PubChem CID10446430
Molecular FormulaC12H25BrO2
Molecular Weight281.23 g/mol
Exact Mass280.10
IUPAC Name3-bromododecane-1,12-diol
SMILESOCCCCCCCCCC(Br)CCO
InChIInChI=1S/C12H25BrO2/c13-12(9-11-15)8-6-4-2-1-3-5-7-10-14/h12,14-15H,1-11H2
InChIKeyVBFIISXEHCTKQD-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
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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Related Compounds

12-Bromo-1-dodecanol
CID 137895
11-Bromo-1-undecanol
CID 74163
1-Heptanol, 7-bromo-
CID 66284
1-Decanol, 10-bromo-
CID 104507
1-Nonanol, 9-bromo-
CID 108700
1-Octanol, 8-bromo-
CID 162607
15-Bromopentadecan-1-ol
CID 543850
2-Dodecanol, 1-bromo-
CID 12431739
1-Dodecanol, 2-bromo-
CID 12431741
1-Decanol, 9,10-dibromo-
CID 14103462
2-Bromododecane-1,12-diol
CID 10265707
13-Bromo-1-tridecanol
CID 1636619

Frequently Asked Questions

What is the IUPAC name of 3-bromododecane-1,12-diol?
The IUPAC name of 3-bromododecane-1,12-diol (CID 10446430) is 3-bromododecane-1,12-diol.
What is the SMILES notation for 3-bromododecane-1,12-diol?
The canonical SMILES for 3-bromododecane-1,12-diol is OCCCCCCCCCC(Br)CCO.
What is the InChIKey of 3-bromododecane-1,12-diol?
The InChIKey is VBFIISXEHCTKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO2/c13-12(9-11-15)8-6-4-2-1-3-5-7-10-14/h12,14-15H,1-11H2.
What are the key properties of 3-bromododecane-1,12-diol?
3-bromododecane-1,12-diol has a molecular weight of 281.23 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromododecane-1,12-diol is sourced from PubChem (CID 10446430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).