(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate

C83H136O13 — CID 158701555

IUPAC(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate
SMILESCCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2C4CCC(C4)C32)C1.CCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2CCCC32)C1.CCC1CC(CC)C(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)C1.CCC1CC(CC)C(CCC(=O)OCOC)C1
InChIInChI=1S/C25H40O3.C23H38O3.C21H32O4.C14H26O3/c1-4-15-9-16(5-2)20(10-15)24(26)27-14-28-25(6-3)13-19-12-21(25)23-18-8-7-17(11-18)22(19)23;1-4-15-10-16(5-2)20(11-15)22(24)25-14-26-23(6-3)13-17-12-21(23)19-9-7-8-18(17)19;1-3-12-5-14(4-2)17(8-12)21(23)25-11-24-20-16-7-13-6-15(10-16)19(22)18(20)9-13;1-4-11-8-12(5-2)13(9-11)6-7-14(15)17-10-16-3/h15-23H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;12-18,20H,3-11H2,1-2H3;11-13H,4-10H2,1-3H3
InChIKeyIHPKNDFYFYFUEG-UHFFFAOYSA-N
MW1341.99 g/mol
LogP18.73
Rot. Bonds27

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate (PubChem CID 158701555) has the molecular formula C83H136O13 and a molecular weight of 1341.99 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate
PubChem CID158701555
Molecular FormulaC83H136O13
Molecular Weight1341.99 g/mol
Exact Mass1341.00
IUPAC Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate
SMILESCCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2C4CCC(C4)C32)C1.CCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2CCCC32)C1.CCC1CC(CC)C(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)C1.CCC1CC(CC)C(CCC(=O)OCOC)C1
InChIInChI=1S/C25H40O3.C23H38O3.C21H32O4.C14H26O3/c1-4-15-9-16(5-2)20(10-15)24(26)27-14-28-25(6-3)13-19-12-21(25)23-18-8-7-17(11-18)22(19)23;1-4-15-10-16(5-2)20(11-15)22(24)25-14-26-23(6-3)13-17-12-21(23)19-9-7-8-18(17)19;1-3-12-5-14(4-2)17(8-12)21(23)25-11-24-20-16-7-13-6-15(10-16)19(22)18(20)9-13;1-4-11-8-12(5-2)13(9-11)6-7-14(15)17-10-16-3/h15-23H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;12-18,20H,3-11H2,1-2H3;11-13H,4-10H2,1-3H3
InChIKeyIHPKNDFYFYFUEG-UHFFFAOYSA-N
XLogP18.73
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.99
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate with MolForge

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Related Compounds

(4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59435140
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
CID 89187047
(4-oxo-2-adamantyl)oxymethyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89069335
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
cyclohexyloxymethyl 2,4-diethylcyclopentane-1-carboxylate;cyclopentyloxymethyl 2,4-diethylcyclopentane-1-carboxylate;2,2-dimethylpropoxymethyl 2,4-diethylcyclopentane-1-carboxylate;(1-ethylcyclopentyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(2-methylpropan-2-yl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate
CID 161215904
[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 122499993
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391
3-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-fluorobenzoate
CID 170686601
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21349242
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20783107

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate?
The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate (CID 158701555) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate.
What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate?
The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate is CCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2C4CCC(C4)C32)C1.CCC1CC(CC)C(C(=O)OCOC2(CC)CC3CC2C2CCCC32)C1.CCC1CC(CC)C(C(=O)OCOC2C3CC4CC(C3)C(=O)C2C4)C1.CCC1CC(CC)C(CCC(=O)OCOC)C1.
What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate?
The InChIKey is IHPKNDFYFYFUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3.C23H38O3.C21H32O4.C14H26O3/c1-4-15-9-16(5-2)20(10-15)24(26)27-14-28-25(6-3)13-19-12-21(25)23-18-8-7-17(11-18)22(19)23;1-4-15-10-16(5-2)20(11-15)22(24)25-14-26-23(6-3)13-17-12-21(23)19-9-7-8-18(17)19;1-3-12-5-14(4-2)17(8-12)21(23)25-11-24-20-16-7-13-6-15(10-16)19(22)18(20)9-13;1-4-11-8-12(5-2)13(9-11)6-7-14(15)17-10-16-3/h15-23H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;12-18,20H,3-11H2,1-2H3;11-13H,4-10H2,1-3H3.
What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate?
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate has a molecular weight of 1341.99 g/mol, XLogP of 18.73, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate;methoxymethyl 3-(2,4-diethylcyclopentyl)propanoate;(4-oxo-2-adamantyl)oxymethyl 2,4-diethylcyclopentane-1-carboxylate is sourced from PubChem (CID 158701555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).