3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid

C12H20O5 — CID 117168507

IUPAC3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCOCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O5/c1-12(9-4-6-15-7-5-9)16-8-10(17-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySDLIOMMSUYGSOC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.41
Rot. Bonds4

About 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168507) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168507
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCOCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O5/c1-12(9-4-6-15-7-5-9)16-8-10(17-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySDLIOMMSUYGSOC-UHFFFAOYSA-N
XLogP1.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168507) is 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCOCC2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is SDLIOMMSUYGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(9-4-6-15-7-5-9)16-8-10(17-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).