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

C21H32O2 — CID 69216809

IUPAC2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C11H18.C10H14O2/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7,9,11H,2-6,8H2,1H3;6-8H,2-5H2,1H3
InChIKeyULCRUIGBSGDNRV-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.44
Rot. Bonds5

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

2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 69216809) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID69216809
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCCCC1=CC2CCC1C2.CCOC(=O)C1=CC2CCC1C2
InChIInChI=1S/C11H18.C10H14O2/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7,9,11H,2-6,8H2,1H3;6-8H,2-5H2,1H3
InChIKeyULCRUIGBSGDNRV-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 69216809) is 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is CCCCC1=CC2CCC1C2.CCOC(=O)C1=CC2CCC1C2.
What is the InChIKey of 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is ULCRUIGBSGDNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C10H14O2/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-12-10(11)9-6-7-3-4-8(9)5-7/h7,9,11H,2-6,8H2,1H3;6-8H,2-5H2,1H3.
What are the key properties of 2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate?
2-butylbicyclo[2.2.1]hept-2-ene;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.44, 5 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;ethyl bicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 69216809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).