[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C115H184O26 — CID 160513897

IUPAC[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC.C.C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)(C)OC1CCC(OC(=O)C(C)(C)CC)CC1.CCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1OC(C)OCC
InChIInChI=1S/C20H38O6.C20H32O2.C17H32O3.2C16H18O3.C13H18O5.C10H16O4.3CH4/c1-8-20(6,7)19(21)26-16-11-12-17(24-14(4)22-9-2)18(13-16)25-15(5)23-10-3;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;/h14-18H,8-13H2,1-7H3;12-17H,5-11H2,1-4H3;13-14H,7-12H2,1-6H3;2*5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3;3*1H4
InChIKeyQTJXCQLUHMNSCM-UHFFFAOYSA-N
MW1982.71 g/mol
LogP25.36
Rot. Bonds33

About [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 160513897) has the molecular formula C115H184O26 and a molecular weight of 1982.71 g/mol. Its IUPAC name is [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID160513897
Molecular FormulaC115H184O26
Molecular Weight1982.71 g/mol
Exact Mass1981.31
IUPAC Name[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESC.C.C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)(C)OC1CCC(OC(=O)C(C)(C)CC)CC1.CCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1OC(C)OCC
InChIInChI=1S/C20H38O6.C20H32O2.C17H32O3.2C16H18O3.C13H18O5.C10H16O4.3CH4/c1-8-20(6,7)19(21)26-16-11-12-17(24-14(4)22-9-2)18(13-16)25-15(5)23-10-3;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;/h14-18H,8-13H2,1-7H3;12-17H,5-11H2,1-4H3;13-14H,7-12H2,1-6H3;2*5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3;3*1H4
InChIKeyQTJXCQLUHMNSCM-UHFFFAOYSA-N
XLogP25.36
TPSA332.54 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.71
LogP ≤ 525.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 160513897) is [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is C.C.C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(O)c2ccccc12.CCC(C)(C)C(=O)Oc1cccc2c(O)cccc12.CCC(C)(C)OC1CCC(OC(=O)C(C)(C)CC)CC1.CCOC(C)OC1CCC(OC(=O)C(C)(C)CC)CC1OC(C)OCC.
What is the InChIKey of [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is QTJXCQLUHMNSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6.C20H32O2.C17H32O3.2C16H18O3.C13H18O5.C10H16O4.3CH4/c1-8-20(6,7)19(21)26-16-11-12-17(24-14(4)22-9-2)18(13-16)25-15(5)23-10-3;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-7-16(3,4)15(18)19-13-9-11-14(12-10-13)20-17(5,6)8-2;1-4-16(2,3)15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17;1-4-16(2,3)15(18)19-14-10-9-13(17)11-7-5-6-8-12(11)14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;;;/h14-18H,8-13H2,1-7H3;12-17H,5-11H2,1-4H3;13-14H,7-12H2,1-6H3;2*5-10,17H,4H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3;3*1H4.
What are the key properties of [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
[3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1982.71 g/mol, XLogP of 25.36, 33 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;methane;[4-(2-methylbutan-2-yloxy)cyclohexyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160513897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).