3-(2-bicyclo[2.1.1]hexanyl)propanoic acid

C9H14O2 — CID 105430076

IUPAC3-(2-bicyclo[2.1.1]hexanyl)propanoic acid
SMILESO=C(O)CCC1CC2CC1C2
InChIInChI=1S/C9H14O2/c10-9(11)2-1-7-3-6-4-8(7)5-6/h6-8H,1-5H2,(H,10,11)
InChIKeyLWLOGYYHESCINV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds3

About 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid

3-(2-bicyclo[2.1.1]hexanyl)propanoic acid (PubChem CID 105430076) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.1.1]hexanyl)propanoic acid
PubChem CID105430076
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(2-bicyclo[2.1.1]hexanyl)propanoic acid
SMILESO=C(O)CCC1CC2CC1C2
InChIInChI=1S/C9H14O2/c10-9(11)2-1-7-3-6-4-8(7)5-6/h6-8H,1-5H2,(H,10,11)
InChIKeyLWLOGYYHESCINV-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid?
The IUPAC name of 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid (CID 105430076) is 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid is O=C(O)CCC1CC2CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid?
The InChIKey is LWLOGYYHESCINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9(11)2-1-7-3-6-4-8(7)5-6/h6-8H,1-5H2,(H,10,11).
What are the key properties of 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid?
3-(2-bicyclo[2.1.1]hexanyl)propanoic acid has a molecular weight of 154.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.1.1]hexanyl)propanoic acid is sourced from PubChem (CID 105430076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).