methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate

C9H16O4 — CID 3627507

IUPACmethyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1COCCO1
InChIInChI=1S/C9H16O4/c1-7(9(10)11-2)5-8-6-12-3-4-13-8/h7-8H,3-6H2,1-2H3
InChIKeyINXLNBHGYINLOG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.60
Rot. Bonds3

About methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate

methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate (PubChem CID 3627507) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
PubChem CID3627507
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CC1COCCO1
InChIInChI=1S/C9H16O4/c1-7(9(10)11-2)5-8-6-12-3-4-13-8/h7-8H,3-6H2,1-2H3
InChIKeyINXLNBHGYINLOG-UHFFFAOYSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate (CID 3627507) is methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate is COC(=O)C(C)CC1COCCO1.
What is the InChIKey of methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate?
The InChIKey is INXLNBHGYINLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(9(10)11-2)5-8-6-12-3-4-13-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate?
methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate has a molecular weight of 188.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate is sourced from PubChem (CID 3627507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).