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

C13H22 — CID 86644225

IUPACbicyclo[2.2.1]hept-2-ene;hex-1-ene
SMILESC1=CC2CCC1C2.C=CCCCC
InChIInChI=1S/C7H10.C6H12/c1-2-7-4-3-6(1)5-7;1-3-5-6-4-2/h1-2,6-7H,3-5H2;3H,1,4-6H2,2H3
InChIKeyWVLJOYBSSWHFHI-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds3

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

bicyclo[2.2.1]hept-2-ene;hex-1-ene (PubChem CID 86644225) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;hex-1-ene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;hex-1-ene
PubChem CID86644225
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namebicyclo[2.2.1]hept-2-ene;hex-1-ene
SMILESC1=CC2CCC1C2.C=CCCCC
InChIInChI=1S/C7H10.C6H12/c1-2-7-4-3-6(1)5-7;1-3-5-6-4-2/h1-2,6-7H,3-5H2;3H,1,4-6H2,2H3
InChIKeyWVLJOYBSSWHFHI-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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;hex-1-ene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;hex-1-ene (CID 86644225) is bicyclo[2.2.1]hept-2-ene;hex-1-ene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;hex-1-ene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;hex-1-ene is C1=CC2CCC1C2.C=CCCCC.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;hex-1-ene?
The InChIKey is WVLJOYBSSWHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C6H12/c1-2-7-4-3-6(1)5-7;1-3-5-6-4-2/h1-2,6-7H,3-5H2;3H,1,4-6H2,2H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;hex-1-ene?
bicyclo[2.2.1]hept-2-ene;hex-1-ene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 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-2-ene;hex-1-ene is sourced from PubChem (CID 86644225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).