3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

C12H16O4 — CID 22620606

IUPAC3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESCC(=O)OC(CC(=O)O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-7(13)16-11(6-12(14)15)10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3,(H,14,15)
InChIKeyYKOBVJYARKFEFJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds4

About 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid

3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (PubChem CID 22620606) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
PubChem CID22620606
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
SMILESCC(=O)OC(CC(=O)O)C1CC2C=CC1C2
InChIInChI=1S/C12H16O4/c1-7(13)16-11(6-12(14)15)10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3,(H,14,15)
InChIKeyYKOBVJYARKFEFJ-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The IUPAC name of 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid (CID 22620606) is 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid.
What is the SMILES notation for 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The canonical SMILES for 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is CC(=O)OC(CC(=O)O)C1CC2C=CC1C2.
What is the InChIKey of 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
The InChIKey is YKOBVJYARKFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(13)16-11(6-12(14)15)10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3,(H,14,15).
What are the key properties of 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid?
3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid is sourced from PubChem (CID 22620606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).