3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane

C21H36 — CID 540812

IUPAC3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane
SMILESCCC1(CC)C2C3C(C4C(C21)C4(CC)CC)C3(CC)CC
InChIInChI=1S/C21H36/c1-7-19(8-2)13-14(19)16-18(21(16,11-5)12-6)17-15(13)20(17,9-3)10-4/h13-18H,7-12H2,1-6H3
InChIKeyUGYMQCDLBALVLG-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.16
Rot. Bonds6

About 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane

3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane (PubChem CID 540812) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane.

Molecular Properties

Compound Name3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane
PubChem CID540812
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane
SMILESCCC1(CC)C2C3C(C4C(C21)C4(CC)CC)C3(CC)CC
InChIInChI=1S/C21H36/c1-7-19(8-2)13-14(19)16-18(21(16,11-5)12-6)17-15(13)20(17,9-3)10-4/h13-18H,7-12H2,1-6H3
InChIKeyUGYMQCDLBALVLG-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Tetracyclo(6.1.0.02,4.05,7)nonane, 3,3,6,6,9,9-hexamethyl-, (1alpha,2alpha,4alpha,5beta,7beta,8alpha)-
CID 142890
1,4,4-Trimethyltricyclo[5.1.0.03,5]octane
CID 14568303
CID 11033449
CID 11033449
CID 13554607
CID 13554607
bis[(1S,2R,3S,6R)-3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl]borane
CID 101767111
Tetracyclo[6.1.0.0(2,4).0(5,7)]nonane, 3,6,9-triethyl-3,6,9-trimethyl-
CID 605179
4,4,8,8,9,9,10,10-Octamethyldispiro[2.1.25.33]decane
CID 13584627
1-Methyl-4-(1-methylcyclopropyl)bicyclo[4.1.0]heptane
CID 12714129
CID 13554605
CID 13554605
2,2,6-Trimethyltricyclo[5.1.0.01,3]octane
CID 14568305
4,4,5,5-Tetramethyltricyclo[5.1.0.01,3]octane
CID 18711520
2,3,7,7-Tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
CID 20645142

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane?
The IUPAC name of 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane (CID 540812) is 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane.
What is the SMILES notation for 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane?
The canonical SMILES for 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane is CCC1(CC)C2C3C(C4C(C21)C4(CC)CC)C3(CC)CC.
What is the InChIKey of 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane?
The InChIKey is UGYMQCDLBALVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-7-19(8-2)13-14(19)16-18(21(16,11-5)12-6)17-15(13)20(17,9-3)10-4/h13-18H,7-12H2,1-6H3.
What are the key properties of 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane?
3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane has a molecular weight of 288.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9,9-hexaethyltetracyclo[6.1.0.02,4.05,7]nonane is sourced from PubChem (CID 540812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).