methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

C8H12O5 — CID 129184793

IUPACmethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C8H12O5/c1-8(2)12-5(7(10)13-8)4-6(9)11-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCHVMKEZDRNFONU-YFKPBYRVSA-N
MW188.18 g/mol
LogP0.23
Rot. Bonds2

About methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate

methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 129184793) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID129184793
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C8H12O5/c1-8(2)12-5(7(10)13-8)4-6(9)11-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyCHVMKEZDRNFONU-YFKPBYRVSA-N
XLogP0.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
2-(2-methoxyethoxy)ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 21356677
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 89191791
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 101194926
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54749074
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
5-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)pentanoic acid;2-hydroxy-7-methoxy-7-oxoheptanoic acid
CID 162028248
bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate
CID 129027488
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate (CID 129184793) is methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is COC(=O)C[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is CHVMKEZDRNFONU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2)12-5(7(10)13-8)4-6(9)11-3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate?
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 188.18 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 129184793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).