methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate

C10H18O4 — CID 85404971

IUPACmethyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
SMILESCOC(=O)CC1CC(C)OC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7-5-8(6-9(11)12-4)14-10(2,3)13-7/h7-8H,5-6H2,1-4H3
InChIKeyTZKQEUMSVVEJTQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds2

About methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate

methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate (PubChem CID 85404971) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
PubChem CID85404971
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
SMILESCOC(=O)CC1CC(C)OC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7-5-8(6-9(11)12-4)14-10(2,3)13-7/h7-8H,5-6H2,1-4H3
InChIKeyTZKQEUMSVVEJTQ-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate?
The IUPAC name of methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate (CID 85404971) is methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate.
What is the SMILES notation for methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate?
The canonical SMILES for methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate is COC(=O)CC1CC(C)OC(C)(C)O1.
What is the InChIKey of methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate?
The InChIKey is TZKQEUMSVVEJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-5-8(6-9(11)12-4)14-10(2,3)13-7/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate?
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate has a molecular weight of 202.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate is sourced from PubChem (CID 85404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).