3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne

C11H19BrO4 — CID 91809458

IUPAC3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
SMILESC#CCOCCOCCOCCOCCBr
InChIInChI=1S/C11H19BrO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-11H2
InChIKeyBITLDNUKJCDASJ-UHFFFAOYSA-N
MW295.17 g/mol
LogP1.08
Rot. Bonds12

About 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne

3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne (PubChem CID 91809458) has the molecular formula C11H19BrO4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne.

Molecular Properties

Compound Name3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
PubChem CID91809458
Molecular FormulaC11H19BrO4
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
SMILESC#CCOCCOCCOCCOCCBr
InChIInChI=1S/C11H19BrO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-11H2
InChIKeyBITLDNUKJCDASJ-UHFFFAOYSA-N
XLogP1.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne?
The IUPAC name of 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne (CID 91809458) is 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne.
What is the SMILES notation for 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne?
The canonical SMILES for 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne is C#CCOCCOCCOCCOCCBr.
What is the InChIKey of 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne?
The InChIKey is BITLDNUKJCDASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO4/c1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12/h1H,3-11H2.
What are the key properties of 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne?
3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne has a molecular weight of 295.17 g/mol, XLogP of 1.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne is sourced from PubChem (CID 91809458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).