[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate

C116H180O24 — CID 159902552

IUPAC[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)OC4CCCCC4)(C1)CC(OC(C)OC1CCCCC1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)c4ccccc4)(C1)CC(OC(C)c1ccccc1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCCO4)(C1)CC(OC1CCCCO1)(C3)C2
InChIInChI=1S/C32H54O6.C32H42O4.C26H42O8.C26H42O6/c1-6-29(4,5)28(33)38-32-19-25-17-30(21-32,36-23(2)34-26-13-9-7-10-14-26)20-31(18-25,22-32)37-24(3)35-27-15-11-8-12-16-27;1-6-29(4,5)28(33)36-32-19-25-17-30(21-32,34-23(2)26-13-9-7-10-14-26)20-31(18-25,22-32)35-24(3)27-15-11-8-12-16-27;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-4-23(2,3)22(27)32-26-15-19-13-24(17-26,30-20-9-5-7-11-28-20)16-25(14-19,18-26)31-21-10-6-8-12-29-21/h23-27H,6-22H2,1-5H3;7-16,23-25H,6,17-22H2,1-5H3;17H,10-16H2,1-9H3;19-21H,4-18H2,1-3H3
InChIKeyNWDOMDSPMGLGRD-UHFFFAOYSA-N
MW1958.69 g/mol
LogP26.69
Rot. Bonds32

About [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate

[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 159902552) has the molecular formula C116H180O24 and a molecular weight of 1958.69 g/mol. Its IUPAC name is [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID159902552
Molecular FormulaC116H180O24
Molecular Weight1958.69 g/mol
Exact Mass1957.29
IUPAC Name[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)OC4CCCCC4)(C1)CC(OC(C)OC1CCCCC1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)c4ccccc4)(C1)CC(OC(C)c1ccccc1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCCO4)(C1)CC(OC1CCCCO1)(C3)C2
InChIInChI=1S/C32H54O6.C32H42O4.C26H42O8.C26H42O6/c1-6-29(4,5)28(33)38-32-19-25-17-30(21-32,36-23(2)34-26-13-9-7-10-14-26)20-31(18-25,22-32)37-24(3)35-27-15-11-8-12-16-27;1-6-29(4,5)28(33)36-32-19-25-17-30(21-32,34-23(2)26-13-9-7-10-14-26)20-31(18-25,22-32)35-24(3)27-15-11-8-12-16-27;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-4-23(2,3)22(27)32-26-15-19-13-24(17-26,30-20-9-5-7-11-28-20)16-25(14-19,18-26)31-21-10-6-8-12-29-21/h23-27H,6-22H2,1-5H3;7-16,23-25H,6,17-22H2,1-5H3;17H,10-16H2,1-9H3;19-21H,4-18H2,1-3H3
InChIKeyNWDOMDSPMGLGRD-UHFFFAOYSA-N
XLogP26.69
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.69
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate (CID 159902552) is [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(OC(=O)OC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)OC4CCCCC4)(C1)CC(OC(C)OC1CCCCC1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(C)c4ccccc4)(C1)CC(OC(C)c1ccccc1)(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(OC4CCCCO4)(C1)CC(OC1CCCCO1)(C3)C2.
What is the InChIKey of [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is NWDOMDSPMGLGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6.C32H42O4.C26H42O8.C26H42O6/c1-6-29(4,5)28(33)38-32-19-25-17-30(21-32,36-23(2)34-26-13-9-7-10-14-26)20-31(18-25,22-32)37-24(3)35-27-15-11-8-12-16-27;1-6-29(4,5)28(33)36-32-19-25-17-30(21-32,34-23(2)26-13-9-7-10-14-26)20-31(18-25,22-32)35-24(3)27-15-11-8-12-16-27;1-10-23(8,9)18(27)30-24-11-17-12-25(14-24,33-19(28)31-21(2,3)4)16-26(13-17,15-24)34-20(29)32-22(5,6)7;1-4-23(2,3)22(27)32-26-15-19-13-24(17-26,30-20-9-5-7-11-28-20)16-25(14-19,18-26)31-21-10-6-8-12-29-21/h23-27H,6-22H2,1-5H3;7-16,23-25H,6,17-22H2,1-5H3;17H,10-16H2,1-9H3;19-21H,4-18H2,1-3H3.
What are the key properties of [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 1958.69 g/mol, XLogP of 26.69, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159902552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).