(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene

C9H12 — CID 6427482

IUPAC(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
SMILESC=C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2/t7-,8-,9-/m1/s1
InChIKeyINYHZQLKOKTDAI-IWSPIJDZSA-N
MW120.19 g/mol
LogP2.38
Rot. Bonds1

About (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene

(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene (PubChem CID 6427482) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
PubChem CID6427482
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
SMILESC=C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2/t7-,8-,9-/m1/s1
InChIKeyINYHZQLKOKTDAI-IWSPIJDZSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.38
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 (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene (CID 6427482) is (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene is C=C[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene?
The InChIKey is INYHZQLKOKTDAI-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2/t7-,8-,9-/m1/s1.
What are the key properties of (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene?
(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene has a molecular weight of 120.19 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 6427482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).