1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane

C7H16O2 — CID 139242775

IUPAC1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane
SMILES[2H]OC(OC([2H])([2H])[2H])C(C)CCC
InChIInChI=1S/C7H16O2/c1-4-5-6(2)7(8)9-3/h6-8H,4-5H2,1-3H3/i3D3,8D
InChIKeyIROXSCLXGHSDEP-ADDCKLROSA-N
MW136.23 g/mol
LogP1.39
Rot. Bonds6

About 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane

1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane (PubChem CID 139242775) has the molecular formula C7H16O2 and a molecular weight of 136.23 g/mol. Its IUPAC name is 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane.

Molecular Properties

Compound Name1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane
PubChem CID139242775
Molecular FormulaC7H16O2
Molecular Weight136.23 g/mol
Exact Mass136.14
IUPAC Name1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane
SMILES[2H]OC(OC([2H])([2H])[2H])C(C)CCC
InChIInChI=1S/C7H16O2/c1-4-5-6(2)7(8)9-3/h6-8H,4-5H2,1-3H3/i3D3,8D
InChIKeyIROXSCLXGHSDEP-ADDCKLROSA-N
XLogP1.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane?
The IUPAC name of 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane (CID 139242775) is 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane.
What is the SMILES notation for 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane?
The canonical SMILES for 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane is [2H]OC(OC([2H])([2H])[2H])C(C)CCC.
What is the InChIKey of 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane?
The InChIKey is IROXSCLXGHSDEP-ADDCKLROSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-5-6(2)7(8)9-3/h6-8H,4-5H2,1-3H3/i3D3,8D.
What are the key properties of 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane?
1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane has a molecular weight of 136.23 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriooxy-2-methyl-1-(trideuteriomethoxy)pentane is sourced from PubChem (CID 139242775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).