2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid

C11H14O2 — CID 129304326

IUPAC2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESC#C[C@@H]1CC2C[C@H](CC(=O)O)[C@@H]2C1
InChIInChI=1S/C11H14O2/c1-2-7-3-8-5-9(6-11(12)13)10(8)4-7/h1,7-10H,3-6H2,(H,12,13)/t7-,8?,9-,10-/m1/s1
InChIKeyWIIAVANKGPRVLZ-GHBZHPFISA-N
MW178.23 g/mol
LogP1.76
Rot. Bonds2

About 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid

2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid (PubChem CID 129304326) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid
PubChem CID129304326
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid
SMILESC#C[C@@H]1CC2C[C@H](CC(=O)O)[C@@H]2C1
InChIInChI=1S/C11H14O2/c1-2-7-3-8-5-9(6-11(12)13)10(8)4-7/h1,7-10H,3-6H2,(H,12,13)/t7-,8?,9-,10-/m1/s1
InChIKeyWIIAVANKGPRVLZ-GHBZHPFISA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid?
The IUPAC name of 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid (CID 129304326) is 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid is C#C[C@@H]1CC2C[C@H](CC(=O)O)[C@@H]2C1.
What is the InChIKey of 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid?
The InChIKey is WIIAVANKGPRVLZ-GHBZHPFISA-N. The full InChI is InChI=1S/C11H14O2/c1-2-7-3-8-5-9(6-11(12)13)10(8)4-7/h1,7-10H,3-6H2,(H,12,13)/t7-,8?,9-,10-/m1/s1.
What are the key properties of 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid?
2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid has a molecular weight of 178.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6R)-3-ethynyl-6-bicyclo[3.2.0]heptanyl]acetic acid is sourced from PubChem (CID 129304326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).