9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene

C23H36 — CID 59804621

IUPAC9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
SMILESCCCCC1C2CC(C3CC=CC23)C1C1C2CCC(C2)C1CC
InChIInChI=1S/C23H36/c1-3-5-7-19-20-13-21(18-9-6-8-17(18)20)23(19)22-15-11-10-14(12-15)16(22)4-2/h6,8,14-23H,3-5,7,9-13H2,1-2H3
InChIKeyNLGPXQGEWXZLQG-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.32
Rot. Bonds5

About 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene

9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene (PubChem CID 59804621) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene.

Molecular Properties

Compound Name9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
PubChem CID59804621
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
SMILESCCCCC1C2CC(C3CC=CC23)C1C1C2CCC(C2)C1CC
InChIInChI=1S/C23H36/c1-3-5-7-19-20-13-21(18-9-6-8-17(18)20)23(19)22-15-11-10-14(12-15)16(22)4-2/h6,8,14-23H,3-5,7,9-13H2,1-2H3
InChIKeyNLGPXQGEWXZLQG-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene with MolForge

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Related Compounds

8,9-diethyltricyclo[5.2.1.02,6]dec-3-ene
CID 59653739
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
CID 91063776
8-methyl-9-propyltricyclo[5.2.1.02,6]dec-3-ene
CID 59861025
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052626
[9-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]dec-3-enyl]methanol
CID 15508536
(1R,2S,6R,7R)-tricyclo[5.2.1.02,6]dec-3-ene
CID 98044947
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-3-ene
CID 12592098
(1S,2R,6R,7S)-tricyclo[5.2.1.02,6]dec-3-ene
CID 12592101
(1S,7R)-tricyclo[5.2.1.02,6]dec-3-ene
CID 11768627
(1R,7S,8R,12S)-3-ethyl-3-aluminatetracyclo[5.5.1.02,6.08,12]tridec-9-ene
CID 177478102
(1R,2S,6S,7R,8R)-8-ethyltricyclo[5.2.1.02,6]dec-3-ene
CID 177450624
8,9-dimethyltricyclo[5.2.1.02,6]dec-3-ene
CID 22949638

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene?
The IUPAC name of 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene (CID 59804621) is 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene.
What is the SMILES notation for 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene?
The canonical SMILES for 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene is CCCCC1C2CC(C3CC=CC23)C1C1C2CCC(C2)C1CC.
What is the InChIKey of 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene?
The InChIKey is NLGPXQGEWXZLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-3-5-7-19-20-13-21(18-9-6-8-17(18)20)23(19)22-15-11-10-14(12-15)16(22)4-2/h6,8,14-23H,3-5,7,9-13H2,1-2H3.
What are the key properties of 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene?
9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene has a molecular weight of 312.54 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene is sourced from PubChem (CID 59804621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).