methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

C7H12O4 — CID 539745

IUPACmethyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1COC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3
InChIKeyDOWWCCDWPKGNGX-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.31
Rot. Bonds1

About methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 539745) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID539745
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1COC(C)(C)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3
InChIKeyDOWWCCDWPKGNGX-UHFFFAOYSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853166
Ethyl 2-((ethoxycarbonyl)oxy)propanoate
CID 97953
(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
CID 11105390
(R)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 259712
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853165
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
Methyl (2-methyl-1,3-dioxolan-2-yl)acetate
CID 11816007
potassium (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 23678351
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 539745) is methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1COC(C)(C)O1.
What is the InChIKey of methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is DOWWCCDWPKGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 160.17 g/mol, XLogP of 0.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 539745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).