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

C9H14 — CID 96570682

IUPAC(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
SMILESCC[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H14/c1-2-8-5-7-3-4-9(8)6-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyQHJIJNGGGLNBNJ-YIZRAAEISA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds1

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

(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene (PubChem CID 96570682) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
PubChem CID96570682
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
SMILESCC[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H14/c1-2-8-5-7-3-4-9(8)6-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1
InChIKeyQHJIJNGGGLNBNJ-YIZRAAEISA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene
CID 160577628
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
2-bicyclo[2.2.1]hept-5-enylmethanesulfonyl chloride
CID 131082366
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828
CID 123207984
CID 123207984
(1R,4R)-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 11815475
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene (CID 96570682) is (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene is CC[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is QHJIJNGGGLNBNJ-YIZRAAEISA-N. The full InChI is InChI=1S/C9H14/c1-2-8-5-7-3-4-9(8)6-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 122.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 96570682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).