3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

C11H16O3 — CID 167719186

IUPAC3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C3CCCOC3)(C1)C2
InChIInChI=1S/C11H16O3/c12-9(13)11-5-10(6-11,7-11)8-2-1-3-14-4-8/h8H,1-7H2,(H,12,13)
InChIKeyULGUIRUCRAPYTG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds2

About 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167719186) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167719186
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C3CCCOC3)(C1)C2
InChIInChI=1S/C11H16O3/c12-9(13)11-5-10(6-11,7-11)8-2-1-3-14-4-8/h8H,1-7H2,(H,12,13)
InChIKeyULGUIRUCRAPYTG-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167719186) is 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(C3CCCOC3)(C1)C2.
What is the InChIKey of 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is ULGUIRUCRAPYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-9(13)11-5-10(6-11,7-11)8-2-1-3-14-4-8/h8H,1-7H2,(H,12,13).
What are the key properties of 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167719186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).