5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene

C34H50 — CID 140798145

IUPAC5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene
SMILESCc1cc(CCCCCCC2CC3C=CC2C3)c(C)cc1CCCCCCC1CC2C=CC1C2
InChIInChI=1S/C34H50/c1-25-19-30(12-8-4-6-10-14-32-22-28-16-18-34(32)24-28)26(2)20-29(25)11-7-3-5-9-13-31-21-27-15-17-33(31)23-27/h15-20,27-28,31-34H,3-14,21-24H2,1-2H3
InChIKeyQBPQXCOBPBUITP-UHFFFAOYSA-N
MW458.77 g/mol
LogP9.71
Rot. Bonds14

About 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene

5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 140798145) has the molecular formula C34H50 and a molecular weight of 458.77 g/mol. Its IUPAC name is 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene
PubChem CID140798145
Molecular FormulaC34H50
Molecular Weight458.77 g/mol
Exact Mass458.39
IUPAC Name5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene
SMILESCc1cc(CCCCCCC2CC3C=CC2C3)c(C)cc1CCCCCCC1CC2C=CC1C2
InChIInChI=1S/C34H50/c1-25-19-30(12-8-4-6-10-14-32-22-28-16-18-34(32)24-28)26(2)20-29(25)11-7-3-5-9-13-31-21-27-15-17-33(31)23-27/h15-20,27-28,31-34H,3-14,21-24H2,1-2H3
InChIKeyQBPQXCOBPBUITP-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.71
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 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene with MolForge

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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
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxetane
CID 126481118
5-(4-cyclohexa-1,5-dien-1-ylbutyl)bicyclo[2.2.1]hept-2-ene
CID 142528666
8-(2-bicyclo[2.2.1]hept-5-enyl)octanal
CID 59748238
5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine
CID 146374418
8-(2-bicyclo[2.2.1]hept-5-enyl)-2-methyl-3-propan-2-yloctan-3-ol
CID 18413318
1-[8-(2-bicyclo[2.2.1]hept-5-enyl)octyl]pyrrole-2,5-dione
CID 21431928

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 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) is 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene is Cc1cc(CCCCCCC2CC3C=CC2C3)c(C)cc1CCCCCCC1CC2C=CC1C2.
What is the InChIKey of 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is QBPQXCOBPBUITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50/c1-25-19-30(12-8-4-6-10-14-32-22-28-16-18-34(32)24-28)26(2)20-29(25)11-7-3-5-9-13-31-21-27-15-17-33(31)23-27/h15-20,27-28,31-34H,3-14,21-24H2,1-2H3.
What are the key properties of 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene?
5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 458.77 g/mol, XLogP of 9.71, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]-2,5-dimethylphenyl]hexyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 140798145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).