methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate

C9H16O5 — CID 12641503

IUPACmethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
SMILESCOC(=O)CC(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O5/c1-9(2)13-5-7(14-9)6(10)4-8(11)12-3/h6-7,10H,4-5H2,1-3H3
InChIKeyVLJMXVCAMDRGHG-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.06
Rot. Bonds3

About methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate

methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate (PubChem CID 12641503) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
PubChem CID12641503
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
SMILESCOC(=O)CC(O)C1COC(C)(C)O1
InChIInChI=1S/C9H16O5/c1-9(2)13-5-7(14-9)6(10)4-8(11)12-3/h6-7,10H,4-5H2,1-3H3
InChIKeyVLJMXVCAMDRGHG-UHFFFAOYSA-N
XLogP0.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate (CID 12641503) is methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate is COC(=O)CC(O)C1COC(C)(C)O1.
What is the InChIKey of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
The InChIKey is VLJMXVCAMDRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(2)13-5-7(14-9)6(10)4-8(11)12-3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate?
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate has a molecular weight of 204.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate is sourced from PubChem (CID 12641503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).