3-bromo-3-ethylpent-1-yne

C7H11Br — CID 176903718

IUPAC3-bromo-3-ethylpent-1-yne
SMILESC#CC(Br)(CC)CC
InChIInChI=1S/C7H11Br/c1-4-7(8,5-2)6-3/h1H,5-6H2,2-3H3
InChIKeyGWBDMAYPDTUHIE-UHFFFAOYSA-N
MW175.07 g/mol
LogP2.57
Rot. Bonds2

About 3-bromo-3-ethylpent-1-yne

3-bromo-3-ethylpent-1-yne (PubChem CID 176903718) has the molecular formula C7H11Br and a molecular weight of 175.07 g/mol. Its IUPAC name is 3-bromo-3-ethylpent-1-yne.

Molecular Properties

Compound Name3-bromo-3-ethylpent-1-yne
PubChem CID176903718
Molecular FormulaC7H11Br
Molecular Weight175.07 g/mol
Exact Mass174.00
IUPAC Name3-bromo-3-ethylpent-1-yne
SMILESC#CC(Br)(CC)CC
InChIInChI=1S/C7H11Br/c1-4-7(8,5-2)6-3/h1H,5-6H2,2-3H3
InChIKeyGWBDMAYPDTUHIE-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-3-ethylpent-1-yne?
The IUPAC name of 3-bromo-3-ethylpent-1-yne (CID 176903718) is 3-bromo-3-ethylpent-1-yne.
What is the SMILES notation for 3-bromo-3-ethylpent-1-yne?
The canonical SMILES for 3-bromo-3-ethylpent-1-yne is C#CC(Br)(CC)CC.
What is the InChIKey of 3-bromo-3-ethylpent-1-yne?
The InChIKey is GWBDMAYPDTUHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br/c1-4-7(8,5-2)6-3/h1H,5-6H2,2-3H3.
What are the key properties of 3-bromo-3-ethylpent-1-yne?
3-bromo-3-ethylpent-1-yne has a molecular weight of 175.07 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-ethylpent-1-yne is sourced from PubChem (CID 176903718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).