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

C5H12O — CID 71309294

IUPAC2-methoxy-2-(113C)methyl(1,3-13C2)propane
SMILESCOC([13CH3])([13CH3])[13CH3]
InChIInChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1
InChIKeyBZLVMXJERCGZMT-VMIGTVKRSA-N
MW91.13 g/mol
LogP1.43
Rot. Bonds

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

2-methoxy-2-(113C)methyl(1,3-13C2)propane (PubChem CID 71309294) has the molecular formula C5H12O and a molecular weight of 91.13 g/mol. Its IUPAC name is 2-methoxy-2-(113C)methyl(1,3-13C2)propane.

Molecular Properties

Compound Name2-methoxy-2-(113C)methyl(1,3-13C2)propane
PubChem CID71309294
Molecular FormulaC5H12O
Molecular Weight91.13 g/mol
Exact Mass91.10
IUPAC Name2-methoxy-2-(113C)methyl(1,3-13C2)propane
SMILESCOC([13CH3])([13CH3])[13CH3]
InChIInChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1
InChIKeyBZLVMXJERCGZMT-VMIGTVKRSA-N
XLogP1.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.13
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Isobutylene oxide
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tert-Butyl methyl-d3 ether
CID 16212833
2-Methylpropan-2-olate
CID 4574913
Propyl tert-butyl ether
CID 520405
1-Iodo-2-methoxy-2-methylpropane
CID 18966832
2-(Methoxy-d3)-2-methylbutane
CID 71309614
tert-Butoxy
CID 3080593
Isopropylidene-methyl-oxonium
CID 16160840
2-(Chloromethoxy)-2-methylpropane
CID 13047163

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(113C)methyl(1,3-13C2)propane?
The IUPAC name of 2-methoxy-2-(113C)methyl(1,3-13C2)propane (CID 71309294) is 2-methoxy-2-(113C)methyl(1,3-13C2)propane.
What is the SMILES notation for 2-methoxy-2-(113C)methyl(1,3-13C2)propane?
The canonical SMILES for 2-methoxy-2-(113C)methyl(1,3-13C2)propane is COC([13CH3])([13CH3])[13CH3].
What is the InChIKey of 2-methoxy-2-(113C)methyl(1,3-13C2)propane?
The InChIKey is BZLVMXJERCGZMT-VMIGTVKRSA-N. The full InChI is InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3/i1+1,2+1,3+1.
What are the key properties of 2-methoxy-2-(113C)methyl(1,3-13C2)propane?
2-methoxy-2-(113C)methyl(1,3-13C2)propane has a molecular weight of 91.13 g/mol, XLogP of 1.43, 0 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(1,3-13C2)propane is sourced from PubChem (CID 71309294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).