7-bromo-8,8-dimethylnon-2-yne

C11H19Br — CID 64506983

IUPAC7-bromo-8,8-dimethylnon-2-yne
SMILESCC#CCCCC(Br)C(C)(C)C
InChIInChI=1S/C11H19Br/c1-5-6-7-8-9-10(12)11(2,3)4/h10H,7-9H2,1-4H3
InChIKeyLBULCIVRYSLZCO-UHFFFAOYSA-N
MW231.18 g/mol
LogP3.99
Rot. Bonds3

About 7-bromo-8,8-dimethylnon-2-yne

7-bromo-8,8-dimethylnon-2-yne (PubChem CID 64506983) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is 7-bromo-8,8-dimethylnon-2-yne.

Molecular Properties

Compound Name7-bromo-8,8-dimethylnon-2-yne
PubChem CID64506983
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name7-bromo-8,8-dimethylnon-2-yne
SMILESCC#CCCCC(Br)C(C)(C)C
InChIInChI=1S/C11H19Br/c1-5-6-7-8-9-10(12)11(2,3)4/h10H,7-9H2,1-4H3
InChIKeyLBULCIVRYSLZCO-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8,8-dimethylnon-2-yne?
The IUPAC name of 7-bromo-8,8-dimethylnon-2-yne (CID 64506983) is 7-bromo-8,8-dimethylnon-2-yne.
What is the SMILES notation for 7-bromo-8,8-dimethylnon-2-yne?
The canonical SMILES for 7-bromo-8,8-dimethylnon-2-yne is CC#CCCCC(Br)C(C)(C)C.
What is the InChIKey of 7-bromo-8,8-dimethylnon-2-yne?
The InChIKey is LBULCIVRYSLZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br/c1-5-6-7-8-9-10(12)11(2,3)4/h10H,7-9H2,1-4H3.
What are the key properties of 7-bromo-8,8-dimethylnon-2-yne?
7-bromo-8,8-dimethylnon-2-yne has a molecular weight of 231.18 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8,8-dimethylnon-2-yne is sourced from PubChem (CID 64506983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).