2-methoxy-2-(113C)methyl(1,4-13C2)butane

C6H14O — CID 71308924

IUPAC2-methoxy-2-(113C)methyl(1,4-13C2)butane
SMILESCOC([13CH3])([13CH3])C[13CH3]
InChIInChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3/i1+1,2+1,3+1
InChIKeyHVZJRWJGKQPSFL-VMIGTVKRSA-N
MW105.15 g/mol
LogP1.82
Rot. Bonds2

About 2-methoxy-2-(113C)methyl(1,4-13C2)butane

2-methoxy-2-(113C)methyl(1,4-13C2)butane (PubChem CID 71308924) has the molecular formula C6H14O and a molecular weight of 105.15 g/mol. Its IUPAC name is 2-methoxy-2-(113C)methyl(1,4-13C2)butane.

Molecular Properties

Compound Name2-methoxy-2-(113C)methyl(1,4-13C2)butane
PubChem CID71308924
Molecular FormulaC6H14O
Molecular Weight105.15 g/mol
Exact Mass105.11
IUPAC Name2-methoxy-2-(113C)methyl(1,4-13C2)butane
SMILESCOC([13CH3])([13CH3])C[13CH3]
InChIInChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3/i1+1,2+1,3+1
InChIKeyHVZJRWJGKQPSFL-VMIGTVKRSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(113C)methyl(1,4-13C2)butane?
The IUPAC name of 2-methoxy-2-(113C)methyl(1,4-13C2)butane (CID 71308924) is 2-methoxy-2-(113C)methyl(1,4-13C2)butane.
What is the SMILES notation for 2-methoxy-2-(113C)methyl(1,4-13C2)butane?
The canonical SMILES for 2-methoxy-2-(113C)methyl(1,4-13C2)butane is COC([13CH3])([13CH3])C[13CH3].
What is the InChIKey of 2-methoxy-2-(113C)methyl(1,4-13C2)butane?
The InChIKey is HVZJRWJGKQPSFL-VMIGTVKRSA-N. The full InChI is InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3/i1+1,2+1,3+1.
What are the key properties of 2-methoxy-2-(113C)methyl(1,4-13C2)butane?
2-methoxy-2-(113C)methyl(1,4-13C2)butane has a molecular weight of 105.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(113C)methyl(1,4-13C2)butane is sourced from PubChem (CID 71308924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).