1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane

C16H33BrO — CID 101184177

IUPAC1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane
SMILESCC(C)(C)OCCCCCCCCCCCCBr
InChIInChI=1S/C16H33BrO/c1-16(2,3)18-15-13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3
InChIKeyORGRFKLXDYVNCO-UHFFFAOYSA-N
MW321.34 g/mol
LogP6.10
Rot. Bonds12

About 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane

1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane (PubChem CID 101184177) has the molecular formula C16H33BrO and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane.

Molecular Properties

Compound Name1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane
PubChem CID101184177
Molecular FormulaC16H33BrO
Molecular Weight321.34 g/mol
Exact Mass320.17
IUPAC Name1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane
SMILESCC(C)(C)OCCCCCCCCCCCCBr
InChIInChI=1S/C16H33BrO/c1-16(2,3)18-15-13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3
InChIKeyORGRFKLXDYVNCO-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane?
The IUPAC name of 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane (CID 101184177) is 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane.
What is the SMILES notation for 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane?
The canonical SMILES for 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane is CC(C)(C)OCCCCCCCCCCCCBr.
What is the InChIKey of 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane?
The InChIKey is ORGRFKLXDYVNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BrO/c1-16(2,3)18-15-13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3.
What are the key properties of 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane?
1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane has a molecular weight of 321.34 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-12-[(2-methylpropan-2-yl)oxy]dodecane is sourced from PubChem (CID 101184177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).