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

C7H12O5 — CID 97304780

IUPAC1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
SMILESCCOC(=O)[C@@H](OC)C(=O)OC
InChIInChI=1S/C7H12O5/c1-4-12-7(9)5(10-2)6(8)11-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyHFDVKYCCJYDRFC-YFKPBYRVSA-N
MW176.17 g/mol
LogP-0.26
Rot. Bonds4

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

1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate (PubChem CID 97304780) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
PubChem CID97304780
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
SMILESCCOC(=O)[C@@H](OC)C(=O)OC
InChIInChI=1S/C7H12O5/c1-4-12-7(9)5(10-2)6(8)11-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyHFDVKYCCJYDRFC-YFKPBYRVSA-N
XLogP-0.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
CID 141414463
diethyl 2-methoxy-3-oxobutanedioate
CID 3029623
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
ethyl 2-methoxybutanoate
CID 59767959
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
CID 175269376
CID 175269376
ethanol;ethyl methyl carbonate
CID 161101393
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
methyl (2R)-2-methoxypentanoate
CID 30403288

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate (CID 97304780) is 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate is CCOC(=O)[C@@H](OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate?
The InChIKey is HFDVKYCCJYDRFC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O5/c1-4-12-7(9)5(10-2)6(8)11-3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate?
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate has a molecular weight of 176.17 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate is sourced from PubChem (CID 97304780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).