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

C23H36O2 — CID 69217309

IUPAC2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3
InChIKeyZCMDTOISQXOOPQ-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.22
Rot. Bonds7

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

2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 69217309) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID69217309
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3
InChIKeyZCMDTOISQXOOPQ-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.22
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 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 69217309) is 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CCCCC1=CC2CCC1C2.CCCCOC(=O)C1=CC2CCC1C2.
What is the InChIKey of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is ZCMDTOISQXOOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C11H18/c1-2-3-6-14-12(13)11-8-9-4-5-10(11)7-9;1-2-3-4-10-7-9-5-6-11(10)8-9/h8-10H,2-7H2,1H3;7,9,11H,2-6,8H2,1H3.
What are the key properties of 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbicyclo[2.2.1]hept-2-ene;butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69217309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).