2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene

C18H22 — CID 175476662

IUPAC2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene
SMILESCC=C=C(C1=C2CCC(C2)C1)C1=C2CCC(C2)C1
InChIInChI=1S/C18H22/c1-2-3-16(17-10-12-4-6-14(17)8-12)18-11-13-5-7-15(18)9-13/h2,12-13H,4-11H2,1H3
InChIKeyCBJXLHCLQXIUGC-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.09
Rot. Bonds2

About 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene

2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene (PubChem CID 175476662) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene
PubChem CID175476662
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene
SMILESCC=C=C(C1=C2CCC(C2)C1)C1=C2CCC(C2)C1
InChIInChI=1S/C18H22/c1-2-3-16(17-10-12-4-6-14(17)8-12)18-11-13-5-7-15(18)9-13/h2,12-13H,4-11H2,1H3
InChIKeyCBJXLHCLQXIUGC-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene (CID 175476662) is 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene is CC=C=C(C1=C2CCC(C2)C1)C1=C2CCC(C2)C1.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene?
The InChIKey is CBJXLHCLQXIUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-2-3-16(17-10-12-4-6-14(17)8-12)18-11-13-5-7-15(18)9-13/h2,12-13H,4-11H2,1H3.
What are the key properties of 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene?
2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene has a molecular weight of 238.37 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]hept-1-enyl)buta-1,2-dienyl]bicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 175476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).