1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate

C8H14O4 — CID 34173637

IUPAC1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
SMILESCCOC(=O)[C@@H](CC)C(=O)OC
InChIInChI=1S/C8H14O4/c1-4-6(7(9)11-3)8(10)12-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyBCEVYZFCKQBMET-LURJTMIESA-N
MW174.20 g/mol
LogP0.75
Rot. Bonds4

About 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate (PubChem CID 34173637) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
PubChem CID34173637
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
SMILESCCOC(=O)[C@@H](CC)C(=O)OC
InChIInChI=1S/C8H14O4/c1-4-6(7(9)11-3)8(10)12-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyBCEVYZFCKQBMET-LURJTMIESA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
1-O-ethyl 3-O-formamido 2-ethylpropanedioate
CID 19350198
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
methyl 4-ethoxy-2-ethyl-3-oxoheptanoate
CID 116728005
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
2-methoxycarbonylbutanoyl(methylidene)oxidanium
CID 140666434

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate (CID 34173637) is 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate is CCOC(=O)[C@@H](CC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate?
The InChIKey is BCEVYZFCKQBMET-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O4/c1-4-6(7(9)11-3)8(10)12-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate?
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate is sourced from PubChem (CID 34173637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).