1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate

C133H220O36 — CID 160727405

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C25H40O6.C24H38O6.C23H38O6.C22H38O6.C20H34O6.C19H32O6/c1-6-24(4,5)23(28)30-10-9-29-21(26)7-8-22(27)31-25(16(2)3)19-12-17-11-18(14-19)15-20(25)13-17;1-5-23(3,4)22(27)29-10-9-28-20(25)7-8-21(26)30-24(6-2)18-12-16-11-17(14-18)15-19(24)13-16;1-8-20(2,3)19(26)28-14-13-27-17(24)9-10-18(25)29-23(7)15-16-11-12-22(23,6)21(16,4)5;1-5-21(3,4)20(25)27-17-16-26-18(23)12-13-19(24)28-22(6-2)14-10-8-7-9-11-15-22;1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20;1-5-18(3,4)17(22)24-14-13-23-15(20)9-10-16(21)25-19(6-2)11-7-8-12-19/h16-20H,6-15H2,1-5H3;16-19H,5-15H2,1-4H3;16H,8-15H2,1-7H3;5-17H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3
InChIKeyRTWVDBWPUXJTJG-UHFFFAOYSA-N
MW2395.19 g/mol
LogP25.78
Rot. Bonds59

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate (PubChem CID 160727405) has the molecular formula C133H220O36 and a molecular weight of 2395.19 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate
PubChem CID160727405
Molecular FormulaC133H220O36
Molecular Weight2395.19 g/mol
Exact Mass2393.54
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCCCC1
InChIInChI=1S/C25H40O6.C24H38O6.C23H38O6.C22H38O6.C20H34O6.C19H32O6/c1-6-24(4,5)23(28)30-10-9-29-21(26)7-8-22(27)31-25(16(2)3)19-12-17-11-18(14-19)15-20(25)13-17;1-5-23(3,4)22(27)29-10-9-28-20(25)7-8-21(26)30-24(6-2)18-12-16-11-17(14-18)15-19(24)13-16;1-8-20(2,3)19(26)28-14-13-27-17(24)9-10-18(25)29-23(7)15-16-11-12-22(23,6)21(16,4)5;1-5-21(3,4)20(25)27-17-16-26-18(23)12-13-19(24)28-22(6-2)14-10-8-7-9-11-15-22;1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20;1-5-18(3,4)17(22)24-14-13-23-15(20)9-10-16(21)25-19(6-2)11-7-8-12-19/h16-20H,6-15H2,1-5H3;16-19H,5-15H2,1-4H3;16H,8-15H2,1-7H3;5-17H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3
InChIKeyRTWVDBWPUXJTJG-UHFFFAOYSA-N
XLogP25.78
TPSA473.40 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds59
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002395.19
LogP ≤ 525.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate (CID 160727405) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(C)CC2CCC1(C)C2(C)C.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCC1.CCC1(OC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC)CCCCCCC1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate?
The InChIKey is RTWVDBWPUXJTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6.C24H38O6.C23H38O6.C22H38O6.C20H34O6.C19H32O6/c1-6-24(4,5)23(28)30-10-9-29-21(26)7-8-22(27)31-25(16(2)3)19-12-17-11-18(14-19)15-20(25)13-17;1-5-23(3,4)22(27)29-10-9-28-20(25)7-8-21(26)30-24(6-2)18-12-16-11-17(14-18)15-19(24)13-16;1-8-20(2,3)19(26)28-14-13-27-17(24)9-10-18(25)29-23(7)15-16-11-12-22(23,6)21(16,4)5;1-5-21(3,4)20(25)27-17-16-26-18(23)12-13-19(24)28-22(6-2)14-10-8-7-9-11-15-22;1-5-19(3,4)18(23)25-15-14-24-16(21)10-11-17(22)26-20(6-2)12-8-7-9-13-20;1-5-18(3,4)17(22)24-14-13-23-15(20)9-10-16(21)25-19(6-2)11-7-8-12-19/h16-20H,6-15H2,1-5H3;16-19H,5-15H2,1-4H3;16H,8-15H2,1-7H3;5-17H2,1-4H3;5-15H2,1-4H3;5-14H2,1-4H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate has a molecular weight of 2395.19 g/mol, XLogP of 25.78, 59 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate is sourced from PubChem (CID 160727405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).