(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene

C9H14 — CID 163416464

IUPAC(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene
SMILESCCC1=C2CC(C)[C@@H]1C2
InChIInChI=1S/C9H14/c1-3-8-7-4-6(2)9(8)5-7/h6,9H,3-5H2,1-2H3/t6?,9-/m0/s1
InChIKeyAEVHYNGGPTYION-HSOSERFQSA-N
MW122.21 g/mol
LogP2.75
Rot. Bonds1

About (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene

(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene (PubChem CID 163416464) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene.

Molecular Properties

Compound Name(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene
PubChem CID163416464
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene
SMILESCCC1=C2CC(C)[C@@H]1C2
InChIInChI=1S/C9H14/c1-3-8-7-4-6(2)9(8)5-7/h6,9H,3-5H2,1-2H3/t6?,9-/m0/s1
InChIKeyAEVHYNGGPTYION-HSOSERFQSA-N
XLogP2.75
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 ≤ 52.75
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

3,5-dimethylbicyclo[2.1.1]hex-1(5)-ene
CID 123233976
1,2-diethyl-4,5-dimethylcyclohexene
CID 74022411
2,3,5,6-tetraethylbicyclo[2.2.1]hepta-2,5-diene
CID 59476061
3-methyl-7-propan-2-ylbicyclo[2.2.1]hept-1(7)-ene
CID 57279457
3-ethyl-2,6-dimethylbicyclo[3.2.0]hept-1-ene
CID 123515175
1,2-dimethylcyclopropane;propane
CID 143337919
(2S,3S,4S,5S)-1-ethyl-2,3,4,5-tetramethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrole
CID 121385149
5,6-diethyl-1,2-dimethyl-2,3-dihydro-1H-indene
CID 58834653
3,4-diethyl-6-methylcyclohex-3-en-1-one
CID 59163895
(3S,4S)-3,4-dimethyl-1,2-dipropylcyclopentene
CID 101214135
(3aS,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,6,6a-tetrahydrocyclopenta[b]furan
CID 58644924
(3R,4S)-1-[(3-ethylphenyl)methyl]-3,4-dimethylpyrrolidine
CID 145294189

Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene?
The IUPAC name of (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene (CID 163416464) is (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene.
What is the SMILES notation for (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene?
The canonical SMILES for (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene is CCC1=C2CC(C)[C@@H]1C2.
What is the InChIKey of (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene?
The InChIKey is AEVHYNGGPTYION-HSOSERFQSA-N. The full InChI is InChI=1S/C9H14/c1-3-8-7-4-6(2)9(8)5-7/h6,9H,3-5H2,1-2H3/t6?,9-/m0/s1.
What are the key properties of (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene?
(4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene has a molecular weight of 122.21 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethyl-3-methylbicyclo[2.1.1]hex-1(5)-ene is sourced from PubChem (CID 163416464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).