1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate

C8H14O5 — CID 87717336

IUPAC1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C(C)(O)CC(=O)OC
InChIInChI=1S/C8H14O5/c1-4-13-7(10)8(2,11)5-6(9)12-3/h11H,4-5H2,1-3H3
InChIKeyHFUFFFWYCZCZOB-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.14
Rot. Bonds4

About 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate

1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate (PubChem CID 87717336) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate
PubChem CID87717336
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C(C)(O)CC(=O)OC
InChIInChI=1S/C8H14O5/c1-4-13-7(10)8(2,11)5-6(9)12-3/h11H,4-5H2,1-3H3
InChIKeyHFUFFFWYCZCZOB-UHFFFAOYSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate (CID 87717336) is 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate is CCOC(=O)C(C)(O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate?
The InChIKey is HFUFFFWYCZCZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-13-7(10)8(2,11)5-6(9)12-3/h11H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate?
1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate has a molecular weight of 190.19 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 87717336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).