methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate

C8H12O4 — CID 52921387

IUPACmethyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h1-4H3
InChIKeyVXMNPBWFZLHQGU-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds1

About methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate

methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate (PubChem CID 52921387) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate
PubChem CID52921387
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h1-4H3
InChIKeyVXMNPBWFZLHQGU-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate?
The IUPAC name of methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate (CID 52921387) is methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate.
What is the SMILES notation for methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate?
The canonical SMILES for methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate is COC(=O)C1=C(C)OC(C)(C)O1.
What is the InChIKey of methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate?
The InChIKey is VXMNPBWFZLHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h1-4H3.
What are the key properties of methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate?
methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5-trimethyl-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 52921387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).