2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane

C6H14O — CID 71309473

IUPAC2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
SMILES[13CH3][13CH2]O[13C]([13CH3])([13CH3])[13CH3]
InChIInChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyNUMQCACRALPSHD-IDEBNGHGSA-N
MW108.13 g/mol
LogP1.82
Rot. Bonds1

About 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane

2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane (PubChem CID 71309473) has the molecular formula C6H14O and a molecular weight of 108.13 g/mol. Its IUPAC name is 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane.

Molecular Properties

Compound Name2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
PubChem CID71309473
Molecular FormulaC6H14O
Molecular Weight108.13 g/mol
Exact Mass108.12
IUPAC Name2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
SMILES[13CH3][13CH2]O[13C]([13CH3])([13CH3])[13CH3]
InChIInChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyNUMQCACRALPSHD-IDEBNGHGSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.13
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-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane?
The IUPAC name of 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane (CID 71309473) is 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane.
What is the SMILES notation for 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane?
The canonical SMILES for 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane is [13CH3][13CH2]O[13C]([13CH3])([13CH3])[13CH3].
What is the InChIKey of 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane?
The InChIKey is NUMQCACRALPSHD-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane?
2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane has a molecular weight of 108.13 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane is sourced from PubChem (CID 71309473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).