(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate

C26H42O4 — CID 70888793

IUPAC(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC(OC(=O)C4(CC(C)(C)C)CC4(C)C)C2C3)CCCC1
InChIInChI=1S/C26H42O4/c1-7-25(10-8-9-11-25)30-21(27)19-13-17-12-18(19)20(14-17)29-22(28)26(15-23(2,3)4)16-24(26,5)6/h17-20H,7-16H2,1-6H3
InChIKeyNBTSABCHVHDJSC-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.06
Rot. Bonds6

About (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70888793) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70888793
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC(OC(=O)C4(CC(C)(C)C)CC4(C)C)C2C3)CCCC1
InChIInChI=1S/C26H42O4/c1-7-25(10-8-9-11-25)30-21(27)19-13-17-12-18(19)20(14-17)29-22(28)26(15-23(2,3)4)16-24(26,5)6/h17-20H,7-16H2,1-6H3
InChIKeyNBTSABCHVHDJSC-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89000437
(2-propyl-2-adamantyl) 10-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 70888765
(2-ethyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl) 6-(1,2,2-trimethylcyclopropanecarbonyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 149034143
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157406106
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
(1-ethylcyclohexyl) 5,6-dimethylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 59130084
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
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
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate (CID 70888793) is (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC(OC(=O)C4(CC(C)(C)C)CC4(C)C)C2C3)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NBTSABCHVHDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-7-25(10-8-9-11-25)30-21(27)19-13-17-12-18(19)20(14-17)29-22(28)26(15-23(2,3)4)16-24(26,5)6/h17-20H,7-16H2,1-6H3.
What are the key properties of (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 418.62 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).