3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate

C7H10O6 — CID 135375113

IUPAC3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)OC(=O)C(C)C(=O)OC
InChIInChI=1S/C7H10O6/c1-4(5(8)11-2)6(9)13-7(10)12-3/h4H,1-3H3
InChIKeyCJQNHIWAGJYRAX-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.11
Rot. Bonds2

About 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate

3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate (PubChem CID 135375113) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate
PubChem CID135375113
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)OC(=O)C(C)C(=O)OC
InChIInChI=1S/C7H10O6/c1-4(5(8)11-2)6(9)13-7(10)12-3/h4H,1-3H3
InChIKeyCJQNHIWAGJYRAX-UHFFFAOYSA-N
XLogP0.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate
CID 174394363
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium
CID 2305646

Frequently Asked Questions

What is the IUPAC name of 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate?
The IUPAC name of 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate (CID 135375113) is 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate?
The canonical SMILES for 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate is COC(=O)OC(=O)C(C)C(=O)OC.
What is the InChIKey of 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate?
The InChIKey is CJQNHIWAGJYRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-4(5(8)11-2)6(9)13-7(10)12-3/h4H,1-3H3.
What are the key properties of 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate?
3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate has a molecular weight of 190.15 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 135375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).