bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

C19H28O2 — CID 69217484

IUPACbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C7H10/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-7-4-3-6(1)5-7/h8-10H,2-7H2,1H3;1-2,6-7H,3-5H2
InChIKeySHDDMOMFHVZOCH-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.66
Rot. Bonds4

About bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate

bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 69217484) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID69217484
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namebicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C7H10/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-7-4-3-6(1)5-7/h8-10H,2-7H2,1H3;1-2,6-7H,3-5H2
InChIKeySHDDMOMFHVZOCH-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 69217484) is bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is C1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is SHDDMOMFHVZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C7H10/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-7-4-3-6(1)5-7/h8-10H,2-7H2,1H3;1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69217484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).