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

C39H62O4 — CID 90764380

IUPAC3,5-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
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C24H38O2.C15H24O2/c1-4-15-10-16(5-2)22-19-11-17(21(15)22)12-20(19)23(25)26-24(6-3)13-14-7-8-18(24)9-14;1-3-8-5-9(4-2)14-11-6-10(13(8)14)7-12(11)15(16)17/h14-22H,4-13H2,1-3H3;8-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyOQUGWXLIDXCJLP-UHFFFAOYSA-N
MW594.92 g/mol
LogP9.26
Rot. Bonds8

About 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

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 (PubChem CID 90764380) has the molecular formula C39H62O4 and a molecular weight of 594.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID90764380
Molecular FormulaC39H62O4
Molecular Weight594.92 g/mol
Exact Mass594.46
IUPAC Name3,5-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
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C24H38O2.C15H24O2/c1-4-15-10-16(5-2)22-19-11-17(21(15)22)12-20(19)23(25)26-24(6-3)13-14-7-8-18(24)9-14;1-3-8-5-9(4-2)14-11-6-10(13(8)14)7-12(11)15(16)17/h14-22H,4-13H2,1-3H3;8-14H,3-7H2,1-2H3,(H,16,17)
InChIKeyOQUGWXLIDXCJLP-UHFFFAOYSA-N
XLogP9.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
CID 21351450
(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159326494
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
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
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54545857
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
1-adamantyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59060397
(2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54475485
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20681907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CC(CC)C2C3CC(CC3C(=O)O)C12.CCC1CC(CC)C2C3CC(CC3C(=O)OC3(CC)CC4CCC3C4)C12.
What is the InChIKey of 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?
The InChIKey is OQUGWXLIDXCJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2.C15H24O2/c1-4-15-10-16(5-2)22-19-11-17(21(15)22)12-20(19)23(25)26-24(6-3)13-14-7-8-18(24)9-14;1-3-8-5-9(4-2)14-11-6-10(13(8)14)7-12(11)15(16)17/h14-22H,4-13H2,1-3H3;8-14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 594.92 g/mol, XLogP of 9.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90764380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).