2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid

C9H14O3 — CID 146152422

IUPAC2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid
SMILESO=C(O)CC12CCC(CC1)OC2
InChIInChI=1S/C9H14O3/c10-8(11)5-9-3-1-7(2-4-9)12-6-9/h7H,1-6H2,(H,10,11)
InChIKeyNDXJYEQRRQIZGC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds2

About 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid

2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid (PubChem CID 146152422) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid
PubChem CID146152422
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid
SMILESO=C(O)CC12CCC(CC1)OC2
InChIInChI=1S/C9H14O3/c10-8(11)5-9-3-1-7(2-4-9)12-6-9/h7H,1-6H2,(H,10,11)
InChIKeyNDXJYEQRRQIZGC-UHFFFAOYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid?
The IUPAC name of 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid (CID 146152422) is 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid?
The canonical SMILES for 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid is O=C(O)CC12CCC(CC1)OC2.
What is the InChIKey of 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid?
The InChIKey is NDXJYEQRRQIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(11)5-9-3-1-7(2-4-9)12-6-9/h7H,1-6H2,(H,10,11).
What are the key properties of 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid?
2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxabicyclo[2.2.2]octan-4-yl)acetic acid is sourced from PubChem (CID 146152422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).