3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene

C22H32 — CID 54136911

IUPAC3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene
SMILESCCC1C2C3C=CC(C3)C2CC2C3CC(C4CCCCC43)C21
InChIInChI=1S/C22H32/c1-2-14-21-13-8-7-12(9-13)17(21)10-20-18-11-19(22(14)20)16-6-4-3-5-15(16)18/h7-8,12-22H,2-6,9-11H2,1H3
InChIKeyYHCRROYUAOOMCY-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.54
Rot. Bonds1

About 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene

3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene (PubChem CID 54136911) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene.

Molecular Properties

Compound Name3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene
PubChem CID54136911
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene
SMILESCCC1C2C3C=CC(C3)C2CC2C3CC(C4CCCCC43)C21
InChIInChI=1S/C22H32/c1-2-14-21-13-8-7-12(9-13)17(21)10-20-18-11-19(22(14)20)16-6-4-3-5-15(16)18/h7-8,12-22H,2-6,9-11H2,1H3
InChIKeyYHCRROYUAOOMCY-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene with MolForge

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Related Compounds

pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene
CID 14458344
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
CID 154522326
heptacyclo[17.2.1.15,8.112,15.02,18.04,9.011,16]tetracosa-6,13,20-triene
CID 22949633
2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
CID 139828904
5,7-diethylhexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane
CID 59460136
4-ethyltricyclo[6.2.1.02,7]undec-9-ene
CID 139995922
3-ethyl-5,6,12,13-tetramethylpentacyclo[8.4.1.02,9.04,7.011,14]pentadecane
CID 123273442
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
10,12-dimethyl-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10,10a,11,11a,12,12a-icosahydroindeno[2,1-b]fluorene;ethane;methane;propane
CID 162269085
tetracyclo[7.2.1.02,8.03,6]dodec-10-ene
CID 173019207
5-ethyl-6-propylbicyclo[2.2.1]hept-2-ene
CID 154358020

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene?
The IUPAC name of 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene (CID 54136911) is 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene.
What is the SMILES notation for 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene?
The canonical SMILES for 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene is CCC1C2C3C=CC(C3)C2CC2C3CC(C4CCCCC43)C21.
What is the InChIKey of 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene?
The InChIKey is YHCRROYUAOOMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-2-14-21-13-8-7-12(9-13)17(21)10-20-18-11-19(22(14)20)16-6-4-3-5-15(16)18/h7-8,12-22H,2-6,9-11H2,1H3.
What are the key properties of 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene?
3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene has a molecular weight of 296.50 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexacyclo[10.6.1.15,8.02,11.04,9.013,18]icos-6-ene is sourced from PubChem (CID 54136911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).