tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

C41H68O4 — CID 91021133

IUPACtert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C22H36O2.C19H32O2/c1-4-14-11-15(5-2)20-17-12-16(19(14)20)13-18(17)21(23)24-22(6-3)9-7-8-10-22;1-6-11-8-12(7-2)17-14-9-13(16(11)17)10-15(14)18(20)21-19(3,4)5/h14-20H,4-13H2,1-3H3;11-17H,6-10H2,1-5H3
InChIKeyBSHGUYQEHVKEQG-UHFFFAOYSA-N
MW624.99 g/mol
LogP10.27
Rot. Bonds8

About tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 91021133) has the molecular formula C41H68O4 and a molecular weight of 624.99 g/mol. Its IUPAC name is tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID91021133
Molecular FormulaC41H68O4
Molecular Weight624.99 g/mol
Exact Mass624.51
IUPAC Nametert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C22H36O2.C19H32O2/c1-4-14-11-15(5-2)20-17-12-16(19(14)20)13-18(17)21(23)24-22(6-3)9-7-8-10-22;1-6-11-8-12(7-2)17-14-9-13(16(11)17)10-15(14)18(20)21-19(3,4)5/h14-20H,4-13H2,1-3H3;11-17H,6-10H2,1-5H3
InChIKeyBSHGUYQEHVKEQG-UHFFFAOYSA-N
XLogP10.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;tetrakis(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);tetrakis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 162243735
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351612
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);bis(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);methane;bis(2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 157334926
bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one;tris(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);bis((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 158569339
(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 163476957
(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
CID 147785257
cyclohexyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid;tris((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);methane;methyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 159963095
3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 90764380
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
bis(tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one;tris(4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one);bis(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);methane;2-methylbutan-2-yl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-methylcyclopentyl) 2,4-diethylcyclopentane-1-carboxylate
CID 158069345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 91021133) is tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1CC(CC)C2C3CC(CC3C(=O)OC(C)(C)C)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CCCC3)C12.
What is the InChIKey of tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is BSHGUYQEHVKEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2.C19H32O2/c1-4-14-11-15(5-2)20-17-12-16(19(14)20)13-18(17)21(23)24-22(6-3)9-7-8-10-22;1-6-11-8-12(7-2)17-14-9-13(16(11)17)10-15(14)18(20)21-19(3,4)5/h14-20H,4-13H2,1-3H3;11-17H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 624.99 g/mol, XLogP of 10.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 91021133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).