methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

C12H22O6 — CID 59818359

IUPACmethyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCOC(=O)CCC1(C)OCC(COCC(C)O)O1
InChIInChI=1S/C12H22O6/c1-9(13)6-16-7-10-8-17-12(2,18-10)5-4-11(14)15-3/h9-10,13H,4-8H2,1-3H3
InChIKeyILHQTZPHJPUNEE-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.47
Rot. Bonds7

About methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 59818359) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID59818359
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namemethyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCOC(=O)CCC1(C)OCC(COCC(C)O)O1
InChIInChI=1S/C12H22O6/c1-9(13)6-16-7-10-8-17-12(2,18-10)5-4-11(14)15-3/h9-10,13H,4-8H2,1-3H3
InChIKeyILHQTZPHJPUNEE-UHFFFAOYSA-N
XLogP0.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 59818359) is methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is COC(=O)CCC1(C)OCC(COCC(C)O)O1.
What is the InChIKey of methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is ILHQTZPHJPUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-9(13)6-16-7-10-8-17-12(2,18-10)5-4-11(14)15-3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 262.30 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-hydroxypropoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 59818359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).