2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane

C17H30O2 — CID 101010353

IUPAC2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane
SMILESC#CC(C)(CCCCOC1CCCCO1)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-6-17(5,16(2,3)4)12-8-10-14-19-15-11-7-9-13-18-15/h1,15H,7-14H2,2-5H3
InChIKeyLHJZBYXBXVDXKH-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.39
Rot. Bonds6

About 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane

2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane (PubChem CID 101010353) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane.

Molecular Properties

Compound Name2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane
PubChem CID101010353
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane
SMILESC#CC(C)(CCCCOC1CCCCO1)C(C)(C)C
InChIInChI=1S/C17H30O2/c1-6-17(5,16(2,3)4)12-8-10-14-19-15-11-7-9-13-18-15/h1,15H,7-14H2,2-5H3
InChIKeyLHJZBYXBXVDXKH-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane?
The IUPAC name of 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane (CID 101010353) is 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane.
What is the SMILES notation for 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane?
The canonical SMILES for 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane is C#CC(C)(CCCCOC1CCCCO1)C(C)(C)C.
What is the InChIKey of 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane?
The InChIKey is LHJZBYXBXVDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-6-17(5,16(2,3)4)12-8-10-14-19-15-11-7-9-13-18-15/h1,15H,7-14H2,2-5H3.
What are the key properties of 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane?
2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane has a molecular weight of 266.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-5-methylhept-6-ynoxy)oxane is sourced from PubChem (CID 101010353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).