bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C16H18O3 — CID 54559195

IUPACbicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESO=C(OC(=O)C1=CC2CCC1C2)C1=CC2CCC1C2
InChIInChI=1S/C16H18O3/c17-15(13-7-9-1-3-11(13)5-9)19-16(18)14-8-10-2-4-12(14)6-10/h7-12H,1-6H2
InChIKeyZPIMEPINGFQBKE-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.77
Rot. Bonds2

About bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 54559195) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID54559195
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namebicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESO=C(OC(=O)C1=CC2CCC1C2)C1=CC2CCC1C2
InChIInChI=1S/C16H18O3/c17-15(13-7-9-1-3-11(13)5-9)19-16(18)14-8-10-2-4-12(14)6-10/h7-12H,1-6H2
InChIKeyZPIMEPINGFQBKE-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 54559195) is bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is O=C(OC(=O)C1=CC2CCC1C2)C1=CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is ZPIMEPINGFQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c17-15(13-7-9-1-3-11(13)5-9)19-16(18)14-8-10-2-4-12(14)6-10/h7-12H,1-6H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2-carbonyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54559195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).