3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

C11H18O5 — CID 20557318

IUPAC3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CO)CCC1O2
InChIInChI=1S/C11H18O5/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8,12H,2-7H2,1H3,(H,13,14)
InChIKeyIYWHTJMDYNLLHV-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.55
Rot. Bonds4

About 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (PubChem CID 20557318) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
PubChem CID20557318
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCC1(CCC(=O)O)OCC2(CO)CCC1O2
InChIInChI=1S/C11H18O5/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8,12H,2-7H2,1H3,(H,13,14)
InChIKeyIYWHTJMDYNLLHV-UHFFFAOYSA-N
XLogP0.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (CID 20557318) is 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is CC1(CCC(=O)O)OCC2(CO)CCC1O2.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The InChIKey is IYWHTJMDYNLLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(4-3-9(13)14)8-2-5-11(6-12,16-8)7-15-10/h8,12H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is sourced from PubChem (CID 20557318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).