3-bromo-3,5,5-trimethylheptane

C10H21Br — CID 122683982

IUPAC3-bromo-3,5,5-trimethylheptane
SMILESCCC(C)(C)CC(C)(Br)CC
InChIInChI=1S/C10H21Br/c1-6-9(3,4)8-10(5,11)7-2/h6-8H2,1-5H3
InChIKeyRUIGBTMIKXEWOU-UHFFFAOYSA-N
MW221.18 g/mol
LogP4.38
Rot. Bonds4

About 3-bromo-3,5,5-trimethylheptane

3-bromo-3,5,5-trimethylheptane (PubChem CID 122683982) has the molecular formula C10H21Br and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-bromo-3,5,5-trimethylheptane.

Molecular Properties

Compound Name3-bromo-3,5,5-trimethylheptane
PubChem CID122683982
Molecular FormulaC10H21Br
Molecular Weight221.18 g/mol
Exact Mass220.08
IUPAC Name3-bromo-3,5,5-trimethylheptane
SMILESCCC(C)(C)CC(C)(Br)CC
InChIInChI=1S/C10H21Br/c1-6-9(3,4)8-10(5,11)7-2/h6-8H2,1-5H3
InChIKeyRUIGBTMIKXEWOU-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-3,5-dimethylheptane
CID 137445681
methyl 5-bromo-3,3,5-trimethylheptanoate
CID 89376029
CID 173495309
CID 173495309
5-bromo-N-tert-butyl-3,5-dimethylheptan-3-amine
CID 89032081
1,1,1-trifluoro-3,3-dimethylpentane
CID 21014884
3-bromo-3-methylhexane
CID 19851237
2-chloro-2,4,4-trimethylhexane
CID 58017854
2-fluoro-2,4,4-trimethylhexane
CID 155702638
4-bromo-2-ethyl-2,4-dimethylhexanoic acid
CID 130468141
tetrakis(3,3-dimethylpentane);methane
CID 159658641
3,3-dimethylpentane;methane
CID 158185076
3,3-dimethylpentane;2,2-dimethylpropane
CID 173299738

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,5,5-trimethylheptane?
The IUPAC name of 3-bromo-3,5,5-trimethylheptane (CID 122683982) is 3-bromo-3,5,5-trimethylheptane.
What is the SMILES notation for 3-bromo-3,5,5-trimethylheptane?
The canonical SMILES for 3-bromo-3,5,5-trimethylheptane is CCC(C)(C)CC(C)(Br)CC.
What is the InChIKey of 3-bromo-3,5,5-trimethylheptane?
The InChIKey is RUIGBTMIKXEWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Br/c1-6-9(3,4)8-10(5,11)7-2/h6-8H2,1-5H3.
What are the key properties of 3-bromo-3,5,5-trimethylheptane?
3-bromo-3,5,5-trimethylheptane has a molecular weight of 221.18 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,5,5-trimethylheptane is sourced from PubChem (CID 122683982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).