(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate

C7H12O5 — CID 45040162

IUPAC(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate
SMILES[2H]C([2H])(OCOC(C)=O)C([2H])([2H])OC(C)=O
InChIInChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3/i3D2,4D2
InChIKeyXFEQOLXBMLXKDE-KHORGVISSA-N
MW180.19 g/mol
LogP0.09
Rot. Bonds5

About (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate

(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate (PubChem CID 45040162) has the molecular formula C7H12O5 and a molecular weight of 180.19 g/mol. Its IUPAC name is (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate.

Molecular Properties

Compound Name(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate
PubChem CID45040162
Molecular FormulaC7H12O5
Molecular Weight180.19 g/mol
Exact Mass180.09
IUPAC Name(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate
SMILES[2H]C([2H])(OCOC(C)=O)C([2H])([2H])OC(C)=O
InChIInChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3/i3D2,4D2
InChIKeyXFEQOLXBMLXKDE-KHORGVISSA-N
XLogP0.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-deuterioethyl acetate
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bis(acetyloxymethyl) propanedioate
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acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
CID 158119502

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate?
The IUPAC name of (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate (CID 45040162) is (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate.
What is the SMILES notation for (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate?
The canonical SMILES for (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate is [2H]C([2H])(OCOC(C)=O)C([2H])([2H])OC(C)=O.
What is the InChIKey of (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate?
The InChIKey is XFEQOLXBMLXKDE-KHORGVISSA-N. The full InChI is InChI=1S/C7H12O5/c1-6(8)11-4-3-10-5-12-7(2)9/h3-5H2,1-2H3/i3D2,4D2.
What are the key properties of (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate?
(2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate has a molecular weight of 180.19 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1,1,2,2-tetradeuterioethoxy)methyl acetate is sourced from PubChem (CID 45040162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).