1,2-diethoxyethyl acetate

C8H16O4 — CID 54275785

IUPAC1,2-diethoxyethyl acetate
SMILESCCOCC(OCC)OC(C)=O
InChIInChI=1S/C8H16O4/c1-4-10-6-8(11-5-2)12-7(3)9/h8H,4-6H2,1-3H3
InChIKeyUNZJDNNBMIJWNC-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds6

About 1,2-diethoxyethyl acetate

1,2-diethoxyethyl acetate (PubChem CID 54275785) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1,2-diethoxyethyl acetate.

Molecular Properties

Compound Name1,2-diethoxyethyl acetate
PubChem CID54275785
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1,2-diethoxyethyl acetate
SMILESCCOCC(OCC)OC(C)=O
InChIInChI=1S/C8H16O4/c1-4-10-6-8(11-5-2)12-7(3)9/h8H,4-6H2,1-3H3
InChIKeyUNZJDNNBMIJWNC-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Ethanediol, 1,1-diacetate
CID 222536
Ethyl diethoxyacetate
CID 80169
6-Methyl-2,5,7,10-tetraoxaundecane
CID 82406
1,1,2,2-Tetraethoxyethane
CID 77599
1-(3-Methoxypropoxy)propyl acetate
CID 3035467
1,1'-Oxybis(2,2-diethoxyethane)
CID 92620
2-((Acetyloxy)methoxy)ethyl acetate
CID 100999
Ethyl 2,2,2-triethoxyacetate
CID 5090273
6-(2-Methoxyethoxy)-2,5,8,11-tetraoxadodecane
CID 44151853
(((2-(2-((Ethoxycarbonyl)oxy)ethoxy)ethoxy)carbonyl)oxy)ethane
CID 245440
1,4-Dioxane-2,5-diyl diacetate
CID 243612
Ethylylidene triacetate
CID 76325

Frequently Asked Questions

What is the IUPAC name of 1,2-diethoxyethyl acetate?
The IUPAC name of 1,2-diethoxyethyl acetate (CID 54275785) is 1,2-diethoxyethyl acetate.
What is the SMILES notation for 1,2-diethoxyethyl acetate?
The canonical SMILES for 1,2-diethoxyethyl acetate is CCOCC(OCC)OC(C)=O.
What is the InChIKey of 1,2-diethoxyethyl acetate?
The InChIKey is UNZJDNNBMIJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-10-6-8(11-5-2)12-7(3)9/h8H,4-6H2,1-3H3.
What are the key properties of 1,2-diethoxyethyl acetate?
1,2-diethoxyethyl acetate has a molecular weight of 176.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethoxyethyl acetate is sourced from PubChem (CID 54275785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).