1-acetyloxyethyl 3-methoxybutanoate

C9H16O5 — CID 87922228

IUPAC1-acetyloxyethyl 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-6(12-4)5-9(11)14-8(3)13-7(2)10/h6,8H,5H2,1-4H3
InChIKeySMUXQMBFZBGZOA-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.86
Rot. Bonds5

About 1-acetyloxyethyl 3-methoxybutanoate

1-acetyloxyethyl 3-methoxybutanoate (PubChem CID 87922228) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-methoxybutanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 3-methoxybutanoate
PubChem CID87922228
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1-acetyloxyethyl 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC(C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-6(12-4)5-9(11)14-8(3)13-7(2)10/h6,8H,5H2,1-4H3
InChIKeySMUXQMBFZBGZOA-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.86
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

[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
(4R)-4-methoxypentan-2-one
CID 10749159
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
(3S)-3-methoxybutanoic acid
CID 51374275
1-acetyloxyethyl hexadecanoate
CID 165389523
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
1-methoxypropan-2-yl acetate;2-methoxypropyl acetate
CID 87233398
1-silyloxyethyl acetate
CID 174935938
dipropan-2-yl 2-methoxybutanedioate
CID 139989231
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate
CID 173194613

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 3-methoxybutanoate?
The IUPAC name of 1-acetyloxyethyl 3-methoxybutanoate (CID 87922228) is 1-acetyloxyethyl 3-methoxybutanoate.
What is the SMILES notation for 1-acetyloxyethyl 3-methoxybutanoate?
The canonical SMILES for 1-acetyloxyethyl 3-methoxybutanoate is COC(C)CC(=O)OC(C)OC(C)=O.
What is the InChIKey of 1-acetyloxyethyl 3-methoxybutanoate?
The InChIKey is SMUXQMBFZBGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-6(12-4)5-9(11)14-8(3)13-7(2)10/h6,8H,5H2,1-4H3.
What are the key properties of 1-acetyloxyethyl 3-methoxybutanoate?
1-acetyloxyethyl 3-methoxybutanoate has a molecular weight of 204.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 3-methoxybutanoate is sourced from PubChem (CID 87922228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).