[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate

C41H74O8 — CID 129118956

IUPAC[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3(C(C)(C)OC(C)(C)C(C)(C)O)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C1)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C2)C3
InChIInChI=1S/C41H74O8/c1-27(2)28(42)46-41-24-38(35(15,16)47-32(9,10)29(3,4)43)21-39(25-41,36(17,18)48-33(11,12)30(5,6)44)23-40(22-38,26-41)37(19,20)49-34(13,14)31(7,8)45/h43-45H,1,21-26H2,2-20H3
InChIKeyMYCHBSXUXRXOTK-UHFFFAOYSA-N
MW695.03 g/mol
LogP8.22
Rot. Bonds14

About [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate

[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 129118956) has the molecular formula C41H74O8 and a molecular weight of 695.03 g/mol. Its IUPAC name is [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID129118956
Molecular FormulaC41H74O8
Molecular Weight695.03 g/mol
Exact Mass694.54
IUPAC Name[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3(C(C)(C)OC(C)(C)C(C)(C)O)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C1)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C2)C3
InChIInChI=1S/C41H74O8/c1-27(2)28(42)46-41-24-38(35(15,16)47-32(9,10)29(3,4)43)21-39(25-41,36(17,18)48-33(11,12)30(5,6)44)23-40(22-38,26-41)37(19,20)49-34(13,14)31(7,8)45/h43-45H,1,21-26H2,2-20H3
InChIKeyMYCHBSXUXRXOTK-UHFFFAOYSA-N
XLogP8.22
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.03
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129118933
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159783207
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
[2-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-2-[2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxypropan-2-yl]cyclopropyl] 2-methylprop-2-enoate
CID 129118866
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089

Frequently Asked Questions

What is the IUPAC name of [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate (CID 129118956) is [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3(C(C)(C)OC(C)(C)C(C)(C)O)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C1)CC(C(C)(C)OC(C)(C)C(C)(C)O)(C2)C3.
What is the InChIKey of [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is MYCHBSXUXRXOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O8/c1-27(2)28(42)46-41-24-38(35(15,16)47-32(9,10)29(3,4)43)21-39(25-41,36(17,18)48-33(11,12)30(5,6)44)23-40(22-38,26-41)37(19,20)49-34(13,14)31(7,8)45/h43-45H,1,21-26H2,2-20H3.
What are the key properties of [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate?
[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 695.03 g/mol, XLogP of 8.22, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).