methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate

C9H14O7 — CID 101037713

IUPACmethyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
SMILESCCOC(=O)CO[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O7/c1-4-14-7(11)5-15-9(8(12)13-3)16-6(2)10/h9H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyCTKFCYOONUUDSS-VIFPVBQESA-N
MW234.20 g/mol
LogP-0.37
Rot. Bonds6

About methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate

methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate (PubChem CID 101037713) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
PubChem CID101037713
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Namemethyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
SMILESCCOC(=O)CO[C@@H](OC(C)=O)C(=O)OC
InChIInChI=1S/C9H14O7/c1-4-14-7(11)5-15-9(8(12)13-3)16-6(2)10/h9H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyCTKFCYOONUUDSS-VIFPVBQESA-N
XLogP-0.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 2,2-dimethoxy-, methyl ester
CID 66647
Ethyl diethoxyacetate
CID 80169
2,2-Diethoxyacetic acid
CID 3017504
Ethyl 2,2,2-triethoxyacetate
CID 5090273
1,4-Dioxane-2,5-diyl diacetate
CID 243612
Ethylylidene triacetate
CID 76325
Acetic acid, dibutoxy-, butyl ester
CID 545227
1,4-Dioxane-2,3-diol, diacetate
CID 537894
Ethyl 2-(1-ethoxyethoxy)propanoate
CID 552079
Sodium diethoxyacetate
CID 23663712
2-Methyl-1,3-dioxolan-4-one
CID 10080341
(2,2-Diethoxyacetyl) 2,2,2-trifluoroacetate
CID 135086815

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate?
The IUPAC name of methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate (CID 101037713) is methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate?
The canonical SMILES for methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate is CCOC(=O)CO[C@@H](OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate?
The InChIKey is CTKFCYOONUUDSS-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O7/c1-4-14-7(11)5-15-9(8(12)13-3)16-6(2)10/h9H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate?
methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate has a molecular weight of 234.20 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate is sourced from PubChem (CID 101037713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).