1-tert-butyl-13-oxabicyclo[10.1.0]tridecane

C16H30O — CID 139970626

IUPAC1-tert-butyl-13-oxabicyclo[10.1.0]tridecane
SMILESCC(C)(C)C12CCCCCCCCCCC1O2
InChIInChI=1S/C16H30O/c1-15(2,3)16-13-11-9-7-5-4-6-8-10-12-14(16)17-16/h14H,4-13H2,1-3H3
InChIKeyXQMUPJDTKBUJQI-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.08
Rot. Bonds

About 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane

1-tert-butyl-13-oxabicyclo[10.1.0]tridecane (PubChem CID 139970626) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane.

Molecular Properties

Compound Name1-tert-butyl-13-oxabicyclo[10.1.0]tridecane
PubChem CID139970626
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-tert-butyl-13-oxabicyclo[10.1.0]tridecane
SMILESCC(C)(C)C12CCCCCCCCCCC1O2
InChIInChI=1S/C16H30O/c1-15(2,3)16-13-11-9-7-5-4-6-8-10-12-14(16)17-16/h14H,4-13H2,1-3H3
InChIKeyXQMUPJDTKBUJQI-UHFFFAOYSA-N
XLogP5.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(furan-2-yl)-1-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanol
CID 14958099
2-tert-butyl-2-cyclohexyloxolane
CID 177073539
methyl (4S)-4-acetyloxy-4-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]pent-2-ynoate
CID 102345257
tert-butyl-dimethyl-(7-oxabicyclo[4.1.0]heptan-1-yloxy)silane
CID 102386072
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-fluoro-13-oxabicyclo[10.1.0]tridecane
CID 11052651
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane
CID 4694469
1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 59720885
(10S)-2,11-dioxatricyclo[8.1.0.01,3]undecane
CID 134992826
[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl] 2,2-dimethylpropanoate
CID 11138075
7-oxabicyclo[4.1.0]heptan-1-ol
CID 12599618
tert-butyl-dimethyl-[2-[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethynyl]silane
CID 102078566

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane?
The IUPAC name of 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane (CID 139970626) is 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane.
What is the SMILES notation for 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane?
The canonical SMILES for 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane is CC(C)(C)C12CCCCCCCCCCC1O2.
What is the InChIKey of 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane?
The InChIKey is XQMUPJDTKBUJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-15(2,3)16-13-11-9-7-5-4-6-8-10-12-14(16)17-16/h14H,4-13H2,1-3H3.
What are the key properties of 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane?
1-tert-butyl-13-oxabicyclo[10.1.0]tridecane has a molecular weight of 238.41 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-13-oxabicyclo[10.1.0]tridecane is sourced from PubChem (CID 139970626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).