5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene

C17H24 — CID 142528666

IUPAC5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene
SMILESC1=CC(CCCCC2CC3C=CC2C3)=CCC1
InChIInChI=1S/C17H24/c1-2-6-14(7-3-1)8-4-5-9-16-12-15-10-11-17(16)13-15/h2,6-7,10-11,15-17H,1,3-5,8-9,12-13H2
InChIKeyDJOOLARQSISSIJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP5.04
Rot. Bonds5

About 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene

5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 142528666) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene
PubChem CID142528666
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene
SMILESC1=CC(CCCCC2CC3C=CC2C3)=CCC1
InChIInChI=1S/C17H24/c1-2-6-14(7-3-1)8-4-5-9-16-12-15-10-11-17(16)13-15/h2,6-7,10-11,15-17H,1,3-5,8-9,12-13H2
InChIKeyDJOOLARQSISSIJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.04
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-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene
CID 140798145
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
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 21431928
1-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 164875371
8-(2-bicyclo[2.2.1]hept-5-enyl)octanal
CID 59748238
5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 135202055
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene (CID 142528666) is 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene is C1=CC(CCCCC2CC3C=CC2C3)=CCC1.
What is the InChIKey of 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is DJOOLARQSISSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-2-6-14(7-3-1)8-4-5-9-16-12-15-10-11-17(16)13-15/h2,6-7,10-11,15-17H,1,3-5,8-9,12-13H2.
What are the key properties of 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene?
5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 228.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 142528666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).