[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate

C8H12O6 — CID 10774528

IUPAC[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate
SMILESCC(=O)OC(COCC=O)OC(C)=O
InChIInChI=1S/C8H12O6/c1-6(10)13-8(14-7(2)11)5-12-4-3-9/h3,8H,4-5H2,1-2H3
InChIKeyIMCLFEAIUNZUBK-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds6

About [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate

[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate (PubChem CID 10774528) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate
PubChem CID10774528
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate
SMILESCC(=O)OC(COCC=O)OC(C)=O
InChIInChI=1S/C8H12O6/c1-6(10)13-8(14-7(2)11)5-12-4-3-9/h3,8H,4-5H2,1-2H3
InChIKeyIMCLFEAIUNZUBK-UHFFFAOYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
2-(2,2-diethoxyethoxy)acetaldehyde
CID 15582210
2-(2-amino-2-hydroxyethoxy)acetaldehyde
CID 88552808
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
CID 122381488
(1-acetyloxy-2-ethylsilyloxyethyl) acetate
CID 172806148
1-[1-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 525169
diacetoxyethylsilane
CID 57248642
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
1-prop-2-enoxypropyl acetate
CID 142726831
7-oxohept-1-en-3-yl acetate
CID 11052076
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate?
The IUPAC name of [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate (CID 10774528) is [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate?
The canonical SMILES for [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate is CC(=O)OC(COCC=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate?
The InChIKey is IMCLFEAIUNZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-6(10)13-8(14-7(2)11)5-12-4-3-9/h3,8H,4-5H2,1-2H3.
What are the key properties of [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate?
[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate has a molecular weight of 204.18 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate is sourced from PubChem (CID 10774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).