5-octadecylbicyclo[2.2.1]hept-2-ene

C25H46 — CID 22169146

IUPAC5-octadecylbicyclo[2.2.1]hept-2-ene
SMILESCCCCCCCCCCCCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C25H46/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-23-19-20-25(24)22-23/h19-20,23-25H,2-18,21-22H2,1H3
InChIKeyMDLZXSCRAIESJZ-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.85
Rot. Bonds17

About 5-octadecylbicyclo[2.2.1]hept-2-ene

5-octadecylbicyclo[2.2.1]hept-2-ene (PubChem CID 22169146) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 5-octadecylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-octadecylbicyclo[2.2.1]hept-2-ene
PubChem CID22169146
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name5-octadecylbicyclo[2.2.1]hept-2-ene
SMILESCCCCCCCCCCCCCCCCCCC1CC2C=CC1C2
InChIInChI=1S/C25H46/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-23-19-20-25(24)22-23/h19-20,23-25H,2-18,21-22H2,1H3
InChIKeyMDLZXSCRAIESJZ-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.85
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-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
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 5-octadecylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-octadecylbicyclo[2.2.1]hept-2-ene (CID 22169146) is 5-octadecylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-octadecylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-octadecylbicyclo[2.2.1]hept-2-ene is CCCCCCCCCCCCCCCCCCC1CC2C=CC1C2.
What is the InChIKey of 5-octadecylbicyclo[2.2.1]hept-2-ene?
The InChIKey is MDLZXSCRAIESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-23-19-20-25(24)22-23/h19-20,23-25H,2-18,21-22H2,1H3.
What are the key properties of 5-octadecylbicyclo[2.2.1]hept-2-ene?
5-octadecylbicyclo[2.2.1]hept-2-ene has a molecular weight of 346.64 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22169146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).