bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene

C18H28 — CID 18318750

IUPACbicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene
SMILESC1=C2CCC(C1)C2.CCCCC1=C2CCC(C1)C2
InChIInChI=1S/C11H18.C7H10/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-7-4-3-6(1)5-7/h9H,2-8H2,1H3;1,7H,2-5H2
InChIKeyMFVXESSAEAOFHA-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.79
Rot. Bonds3

About bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene

bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene (PubChem CID 18318750) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene
PubChem CID18318750
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Namebicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene
SMILESC1=C2CCC(C1)C2.CCCCC1=C2CCC(C1)C2
InChIInChI=1S/C11H18.C7H10/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-7-4-3-6(1)5-7/h9H,2-8H2,1H3;1,7H,2-5H2
InChIKeyMFVXESSAEAOFHA-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene?
The IUPAC name of bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene (CID 18318750) is bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene?
The canonical SMILES for bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene is C1=C2CCC(C1)C2.CCCCC1=C2CCC(C1)C2.
What is the InChIKey of bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene?
The InChIKey is MFVXESSAEAOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C7H10/c1-2-3-4-10-7-9-5-6-11(10)8-9;1-2-7-4-3-6(1)5-7/h9H,2-8H2,1H3;1,7H,2-5H2.
What are the key properties of bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene?
bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene has a molecular weight of 244.42 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-1-ene;2-butylbicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 18318750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).