3-bromo-6-ethynyl-2,2,6-trimethyloxane

C10H15BrO — CID 71390397

IUPAC3-bromo-6-ethynyl-2,2,6-trimethyloxane
SMILESC#CC1(C)CCC(Br)C(C)(C)O1
InChIInChI=1S/C10H15BrO/c1-5-10(4)7-6-8(11)9(2,3)12-10/h1,8H,6-7H2,2-4H3
InChIKeyHNTNPGCWXWYKMY-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.73
Rot. Bonds

About 3-bromo-6-ethynyl-2,2,6-trimethyloxane

3-bromo-6-ethynyl-2,2,6-trimethyloxane (PubChem CID 71390397) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 3-bromo-6-ethynyl-2,2,6-trimethyloxane.

Molecular Properties

Compound Name3-bromo-6-ethynyl-2,2,6-trimethyloxane
PubChem CID71390397
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name3-bromo-6-ethynyl-2,2,6-trimethyloxane
SMILESC#CC1(C)CCC(Br)C(C)(C)O1
InChIInChI=1S/C10H15BrO/c1-5-10(4)7-6-8(11)9(2,3)12-10/h1,8H,6-7H2,2-4H3
InChIKeyHNTNPGCWXWYKMY-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-6-ethynyl-2,2,6-trimethyloxane?
The IUPAC name of 3-bromo-6-ethynyl-2,2,6-trimethyloxane (CID 71390397) is 3-bromo-6-ethynyl-2,2,6-trimethyloxane.
What is the SMILES notation for 3-bromo-6-ethynyl-2,2,6-trimethyloxane?
The canonical SMILES for 3-bromo-6-ethynyl-2,2,6-trimethyloxane is C#CC1(C)CCC(Br)C(C)(C)O1.
What is the InChIKey of 3-bromo-6-ethynyl-2,2,6-trimethyloxane?
The InChIKey is HNTNPGCWXWYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-5-10(4)7-6-8(11)9(2,3)12-10/h1,8H,6-7H2,2-4H3.
What are the key properties of 3-bromo-6-ethynyl-2,2,6-trimethyloxane?
3-bromo-6-ethynyl-2,2,6-trimethyloxane has a molecular weight of 231.13 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-ethynyl-2,2,6-trimethyloxane is sourced from PubChem (CID 71390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).