5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene

C23H38 — CID 159790983

IUPAC5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC1CC2C=CC1C2.CCCCCC1CC2C=CC1C2
InChIInChI=1S/C12H20.C11H18/c1-2-3-4-5-11-8-10-6-7-12(11)9-10;1-2-3-4-10-7-9-5-6-11(10)8-9/h6-7,10-12H,2-5,8-9H2,1H3;5-6,9-11H,2-4,7-8H2,1H3
InChIKeyNIOAERHBGNOQQC-UHFFFAOYSA-N
MW314.56 g/mol
LogP7.17
Rot. Bonds7

About 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene

5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene (PubChem CID 159790983) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
PubChem CID159790983
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC1CC2C=CC1C2.CCCCCC1CC2C=CC1C2
InChIInChI=1S/C12H20.C11H18/c1-2-3-4-5-11-8-10-6-7-12(11)9-10;1-2-3-4-10-7-9-5-6-11(10)8-9/h6-7,10-12H,2-5,8-9H2,1H3;5-6,9-11H,2-4,7-8H2,1H3
InChIKeyNIOAERHBGNOQQC-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 57.17
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'}

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Related Compounds

5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
(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-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068

Frequently Asked Questions

What is the IUPAC name of 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene (CID 159790983) is 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene is CCCCC1CC2C=CC1C2.CCCCCC1CC2C=CC1C2.
What is the InChIKey of 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene?
The InChIKey is NIOAERHBGNOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20.C11H18/c1-2-3-4-5-11-8-10-6-7-12(11)9-10;1-2-3-4-10-7-9-5-6-11(10)8-9/h6-7,10-12H,2-5,8-9H2,1H3;5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene?
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene has a molecular weight of 314.56 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 159790983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).