(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate

C13H12O3 — CID 131801179

IUPAC(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
SMILESO=CC12CC(OC(=O)c3ccccc3)(C1)C2
InChIInChI=1S/C13H12O3/c14-9-12-6-13(7-12,8-12)16-11(15)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPYMYHHJBBINBDJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.97
Rot. Bonds3

About (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate

(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate (PubChem CID 131801179) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate.

Molecular Properties

Compound Name(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
PubChem CID131801179
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate
SMILESO=CC12CC(OC(=O)c3ccccc3)(C1)C2
InChIInChI=1S/C13H12O3/c14-9-12-6-13(7-12,8-12)16-11(15)10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPYMYHHJBBINBDJ-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate?
The IUPAC name of (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate (CID 131801179) is (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate.
What is the SMILES notation for (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate?
The canonical SMILES for (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate is O=CC12CC(OC(=O)c3ccccc3)(C1)C2.
What is the InChIKey of (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate?
The InChIKey is PYMYHHJBBINBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-9-12-6-13(7-12,8-12)16-11(15)10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate?
(3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate has a molecular weight of 216.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-1-bicyclo[1.1.1]pentanyl) benzoate is sourced from PubChem (CID 131801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).