9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate

C72H104O2 — CID 160579123

IUPAC9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
SMILESC1=CC2CC1C1C3CC(C4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CC4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CCC4CCCCC4)C(C3)C21.CC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H30.C19H28.C18H26.C15H20O2/c1-2-4-13(5-3-1)6-7-14-10-17-12-18(14)20-16-9-8-15(11-16)19(17)20;1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-8(16)17-7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h8-9,13-20H,1-7,10-12H2;6-7,12-19H,1-5,8-11H2;6-7,11-18H,1-5,8-10H2;2-3,9-15H,4-7H2,1H3
InChIKeyRBNQUQUQUBTEPZ-UHFFFAOYSA-N
MW1001.62 g/mol
LogP17.80
Rot. Bonds8

About 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate

9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate (PubChem CID 160579123) has the molecular formula C72H104O2 and a molecular weight of 1001.62 g/mol. Its IUPAC name is 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate.

Molecular Properties

Compound Name9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
PubChem CID160579123
Molecular FormulaC72H104O2
Molecular Weight1001.62 g/mol
Exact Mass1000.80
IUPAC Name9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
SMILESC1=CC2CC1C1C3CC(C4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CC4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CCC4CCCCC4)C(C3)C21.CC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H30.C19H28.C18H26.C15H20O2/c1-2-4-13(5-3-1)6-7-14-10-17-12-18(14)20-16-9-8-15(11-16)19(17)20;1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-8(16)17-7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h8-9,13-20H,1-7,10-12H2;6-7,12-19H,1-5,8-11H2;6-7,11-18H,1-5,8-10H2;2-3,9-15H,4-7H2,1H3
InChIKeyRBNQUQUQUBTEPZ-UHFFFAOYSA-N
XLogP17.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.62
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate with MolForge

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Related Compounds

9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-decyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 160562835
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
2-cyclohexyl-3-(2-cyclohexylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552713
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807389
4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl phosphite
CID 21125075

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate?
The IUPAC name of 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate (CID 160579123) is 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate.
What is the SMILES notation for 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate?
The canonical SMILES for 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate is C1=CC2CC1C1C3CC(C4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CC4CCCCC4)C(C3)C21.C1=CC2CC1C1C3CC(CCC4CCCCC4)C(C3)C21.CC(=O)OCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate?
The InChIKey is RBNQUQUQUBTEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30.C19H28.C18H26.C15H20O2/c1-2-4-13(5-3-1)6-7-14-10-17-12-18(14)20-16-9-8-15(11-16)19(17)20;1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-8(16)17-7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h8-9,13-20H,1-7,10-12H2;6-7,12-19H,1-5,8-11H2;6-7,11-18H,1-5,8-10H2;2-3,9-15H,4-7H2,1H3.
What are the key properties of 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate?
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate has a molecular weight of 1001.62 g/mol, XLogP of 17.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate is sourced from PubChem (CID 160579123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).