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

C8H14O4 — CID 14595896

IUPACmethyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C)COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-7(2)11-5-8(3,12-7)6(9)10-4/h5H2,1-4H3
InChIKeyOKSFTIJEDNYZJL-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.70
Rot. Bonds1

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

methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 14595896) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID14595896
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C)COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-7(2)11-5-8(3,12-7)6(9)10-4/h5H2,1-4H3
InChIKeyOKSFTIJEDNYZJL-UHFFFAOYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (CID 14595896) is methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1(C)COC(C)(C)O1.
What is the InChIKey of methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is OKSFTIJEDNYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(2)11-5-8(3,12-7)6(9)10-4/h5H2,1-4H3.
What are the key properties of methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 174.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 14595896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).