8-bromo-2,2-dimethyloct-3-yne

C10H17Br — CID 54313482

IUPAC8-bromo-2,2-dimethyloct-3-yne
SMILESCC(C)(C)C#CCCCCBr
InChIInChI=1S/C10H17Br/c1-10(2,3)8-6-4-5-7-9-11/h4-5,7,9H2,1-3H3
InChIKeySMNHLWDIQFSHBD-UHFFFAOYSA-N
MW217.15 g/mol
LogP3.60
Rot. Bonds3

About 8-bromo-2,2-dimethyloct-3-yne

8-bromo-2,2-dimethyloct-3-yne (PubChem CID 54313482) has the molecular formula C10H17Br and a molecular weight of 217.15 g/mol. Its IUPAC name is 8-bromo-2,2-dimethyloct-3-yne.

Molecular Properties

Compound Name8-bromo-2,2-dimethyloct-3-yne
PubChem CID54313482
Molecular FormulaC10H17Br
Molecular Weight217.15 g/mol
Exact Mass216.05
IUPAC Name8-bromo-2,2-dimethyloct-3-yne
SMILESCC(C)(C)C#CCCCCBr
InChIInChI=1S/C10H17Br/c1-10(2,3)8-6-4-5-7-9-11/h4-5,7,9H2,1-3H3
InChIKeySMNHLWDIQFSHBD-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyloct-5-ynoic acid
CID 126973766
1-bromododeca-5,7-diyne
CID 125480543
1-bromodec-4-yne
CID 22621683
N-(7,7-dimethyloct-5-ynyl)-2-methylpropanamide
CID 176777066
1-bromoundec-4-yne
CID 86210220
5-bromopent-1-ynyl-tert-butyl-dimethylsilane
CID 54756896
10-bromo-1-(10-bromodec-3-ynoxy)dec-3-yne
CID 87730906
7-bromo-1-(tritiomethylsulfanyl)hept-1-yne
CID 59073174
1-(9,9-dimethyldec-7-ynyl)imidazole
CID 18921940
2-methyldec-3-yne-1,2-diol
CID 121216457
magnesium;8-bromooct-1-yne;chloride
CID 88505597
4,4-dimethylpent-2-ynylsilane
CID 174378257

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,2-dimethyloct-3-yne?
The IUPAC name of 8-bromo-2,2-dimethyloct-3-yne (CID 54313482) is 8-bromo-2,2-dimethyloct-3-yne.
What is the SMILES notation for 8-bromo-2,2-dimethyloct-3-yne?
The canonical SMILES for 8-bromo-2,2-dimethyloct-3-yne is CC(C)(C)C#CCCCCBr.
What is the InChIKey of 8-bromo-2,2-dimethyloct-3-yne?
The InChIKey is SMNHLWDIQFSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br/c1-10(2,3)8-6-4-5-7-9-11/h4-5,7,9H2,1-3H3.
What are the key properties of 8-bromo-2,2-dimethyloct-3-yne?
8-bromo-2,2-dimethyloct-3-yne has a molecular weight of 217.15 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,2-dimethyloct-3-yne is sourced from PubChem (CID 54313482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).