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

C13H22 — CID 97304116

IUPAC(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
SMILESCCCCCC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-8,11-13H,2-6,9-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyWMWDGZLDLRCDRG-AVGNSLFASA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds5

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

(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene (PubChem CID 97304116) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
PubChem CID97304116
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
SMILESCCCCCC[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-8,11-13H,2-6,9-10H2,1H3/t11-,12-,13-/m0/s1
InChIKeyWMWDGZLDLRCDRG-AVGNSLFASA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
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'}

Analyze (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene
CID 160577628
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene;5-heptylbicyclo[2.2.1]hept-2-ene;5-hexylbicyclo[2.2.1]hept-2-ene;methane;5-methylbicyclo[2.2.1]hept-2-ene;5-octylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene;5-propylbicyclo[2.2.1]hept-2-ene
CID 161408547
4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine
CID 21426217
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366
5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 135202055

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene (CID 97304116) is (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene is CCCCCC[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene?
The InChIKey is WMWDGZLDLRCDRG-AVGNSLFASA-N. The full InChI is InChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h7-8,11-13H,2-6,9-10H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 97304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).