1,1-dimethoxyethane;ethyl acetate;trihydrobromide

C8H21Br3O4 — CID 173412257

IUPAC1,1-dimethoxyethane;ethyl acetate;trihydrobromide
SMILESBr.Br.Br.CCOC(C)=O.COC(C)OC
InChIInChI=1S/C4H10O2.C4H8O2.3BrH/c1-4(5-2)6-3;1-3-6-4(2)5;;;/h4H,1-3H3;3H2,1-2H3;3*1H
InChIKeyKHFKZPWSLOYQRC-UHFFFAOYSA-N
MW420.96 g/mol
LogP2.93
Rot. Bonds3

About 1,1-dimethoxyethane;ethyl acetate;trihydrobromide

1,1-dimethoxyethane;ethyl acetate;trihydrobromide (PubChem CID 173412257) has the molecular formula C8H21Br3O4 and a molecular weight of 420.96 g/mol. Its IUPAC name is 1,1-dimethoxyethane;ethyl acetate;trihydrobromide.

Molecular Properties

Compound Name1,1-dimethoxyethane;ethyl acetate;trihydrobromide
PubChem CID173412257
Molecular FormulaC8H21Br3O4
Molecular Weight420.96 g/mol
Exact Mass417.90
IUPAC Name1,1-dimethoxyethane;ethyl acetate;trihydrobromide
SMILESBr.Br.Br.CCOC(C)=O.COC(C)OC
InChIInChI=1S/C4H10O2.C4H8O2.3BrH/c1-4(5-2)6-3;1-3-6-4(2)5;;;/h4H,1-3H3;3H2,1-2H3;3*1H
InChIKeyKHFKZPWSLOYQRC-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 52.93
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

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CID 159926796
ethyl acetate;dihydrochloride
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ethyl acetate;methanol
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ethyl acetate;methanol
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ethyl acetate;λ2-plumbane
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ethyl acetate;octacontahydrate
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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;ethyl acetate;trihydrobromide?
The IUPAC name of 1,1-dimethoxyethane;ethyl acetate;trihydrobromide (CID 173412257) is 1,1-dimethoxyethane;ethyl acetate;trihydrobromide.
What is the SMILES notation for 1,1-dimethoxyethane;ethyl acetate;trihydrobromide?
The canonical SMILES for 1,1-dimethoxyethane;ethyl acetate;trihydrobromide is Br.Br.Br.CCOC(C)=O.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;ethyl acetate;trihydrobromide?
The InChIKey is KHFKZPWSLOYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H8O2.3BrH/c1-4(5-2)6-3;1-3-6-4(2)5;;;/h4H,1-3H3;3H2,1-2H3;3*1H.
What are the key properties of 1,1-dimethoxyethane;ethyl acetate;trihydrobromide?
1,1-dimethoxyethane;ethyl acetate;trihydrobromide has a molecular weight of 420.96 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;ethyl acetate;trihydrobromide is sourced from PubChem (CID 173412257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).